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Structure

2-[(furan-2-ylmethyl)sulfanyl]propanoate

CAS
90953-98-3
Catalog Number
ACM90953983
Category
Other Products
Molecular Weight
185.22
Molecular Formula
C8H9O3S
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Specification

Synonyms
AGN-PC-09T7A2, 2-(furan-2-ylmethylsulfanyl)propanoate, 2-[(FURAN-2-YLMETHYL)SULFANYL]PROPANOATE, 90953-98-3
IUPAC Name
2-(furan-2-ylmethylsulfanyl)propanoate
InChI Key
QHUGWSPVCLPCMI-UHFFFAOYSA-M
Boiling Point
247.6ºC at 760mmHg
Flash Point
103.5ºC
Density
1.197g/cm³
Exact Mass
185.02700
H-Bond Acceptor
4
H-Bond Donor
0
Safety Description
S26-S36/37/39
What is the molecular formula of the compound?

The molecular formula of the compound is C8H10O3S.

What is the molecular weight of the compound?

The molecular weight of the compound is 186.23 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is methyl 2-(furan-2-ylmethylsulfanyl)acetate.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C8H10O3S/c1-10-8(9)6-12-5-7-3-2-4-11-7/h2-4H,5-6H2,1H3.

What is the InChIKey of the compound?

The InChIKey of the compound is XPVNCXPHDABNLE-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is COC(=O)CSCC1=CC=CO1.

What is the CAS number of the compound?

The CAS number of the compound is 108499-33-8.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 1.4.

How many hydrogen bond donor counts does the compound have?

The compound has 0 hydrogen bond donor counts.

How many rotatable bond counts does the compound have?

The compound has 5 rotatable bond counts.

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