(2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C15H14F2O4S — CID 130438169

IUPAC(2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESO=C(O)C1C(CSc2ccc(F)c(F)c2)CC2C(C(=O)O)C21
InChIInChI=1S/C15H14F2O4S/c16-9-2-1-7(4-10(9)17)22-5-6-3-8-12(11(6)14(18)19)13(8)15(20)21/h1-2,4,6,8,11-13H,3,5H2,(H,18,19)(H,20,21)
InChIKeyFORIRUDKPUZXJN-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.72
Rot. Bonds5

About (2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 130438169) has the molecular formula C15H14F2O4S and a molecular weight of 328.34 g/mol. Its IUPAC name is (2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID130438169
Molecular FormulaC15H14F2O4S
Molecular Weight328.34 g/mol
Exact Mass328.06
IUPAC Name(2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESO=C(O)C1C(CSc2ccc(F)c(F)c2)CC2C(C(=O)O)C21
InChIInChI=1S/C15H14F2O4S/c16-9-2-1-7(4-10(9)17)22-5-6-3-8-12(11(6)14(18)19)13(8)15(20)21/h1-2,4,6,8,11-13H,3,5H2,(H,18,19)(H,20,21)
InChIKeyFORIRUDKPUZXJN-UHFFFAOYSA-N
XLogP2.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 130438169) is (2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is O=C(O)C1C(CSc2ccc(F)c(F)c2)CC2C(C(=O)O)C21.
What is the InChIKey of (2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is FORIRUDKPUZXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2O4S/c16-9-2-1-7(4-10(9)17)22-5-6-3-8-12(11(6)14(18)19)13(8)15(20)21/h1-2,4,6,8,11-13H,3,5H2,(H,18,19)(H,20,21).
What are the key properties of (2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 328.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 130438169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).