(2Z)-2-propylidenethiolane-3-carboxylic acid

C8H12O2S — CID 174244305

IUPAC(2Z)-2-propylidenethiolane-3-carboxylic acid
SMILESCC/C=C1\SCCC1C(=O)O
InChIInChI=1S/C8H12O2S/c1-2-3-7-6(8(9)10)4-5-11-7/h3,6H,2,4-5H2,1H3,(H,9,10)/b7-3-
InChIKeySNIKFVWXIOPHJI-CLTKARDFSA-N
MW172.25 g/mol
LogP2.12
Rot. Bonds2

About (2Z)-2-propylidenethiolane-3-carboxylic acid

(2Z)-2-propylidenethiolane-3-carboxylic acid (PubChem CID 174244305) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (2Z)-2-propylidenethiolane-3-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-propylidenethiolane-3-carboxylic acid
PubChem CID174244305
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(2Z)-2-propylidenethiolane-3-carboxylic acid
SMILESCC/C=C1\SCCC1C(=O)O
InChIInChI=1S/C8H12O2S/c1-2-3-7-6(8(9)10)4-5-11-7/h3,6H,2,4-5H2,1H3,(H,9,10)/b7-3-
InChIKeySNIKFVWXIOPHJI-CLTKARDFSA-N
XLogP2.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-propylidenethiolane-3-carboxylic acid?
The IUPAC name of (2Z)-2-propylidenethiolane-3-carboxylic acid (CID 174244305) is (2Z)-2-propylidenethiolane-3-carboxylic acid.
What is the SMILES notation for (2Z)-2-propylidenethiolane-3-carboxylic acid?
The canonical SMILES for (2Z)-2-propylidenethiolane-3-carboxylic acid is CC/C=C1\SCCC1C(=O)O.
What is the InChIKey of (2Z)-2-propylidenethiolane-3-carboxylic acid?
The InChIKey is SNIKFVWXIOPHJI-CLTKARDFSA-N. The full InChI is InChI=1S/C8H12O2S/c1-2-3-7-6(8(9)10)4-5-11-7/h3,6H,2,4-5H2,1H3,(H,9,10)/b7-3-.
What are the key properties of (2Z)-2-propylidenethiolane-3-carboxylic acid?
(2Z)-2-propylidenethiolane-3-carboxylic acid has a molecular weight of 172.25 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-propylidenethiolane-3-carboxylic acid is sourced from PubChem (CID 174244305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).