(2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid

C15H17FO2S — CID 90999098

IUPAC(2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(CSc2ccc(F)cc2)CC[C@H]2CC21
InChIInChI=1S/C15H17FO2S/c16-11-3-5-12(6-4-11)19-8-10-2-1-9-7-13(9)14(10)15(17)18/h3-6,9-10,13-14H,1-2,7-8H2,(H,17,18)/t9-,10?,13?,14+/m0/s1
InChIKeySTDHOPUPFCIHET-KSXQCYNMSA-N
MW280.36 g/mol
LogP3.66
Rot. Bonds4

About (2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid

(2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid (PubChem CID 90999098) has the molecular formula C15H17FO2S and a molecular weight of 280.36 g/mol. Its IUPAC name is (2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid
PubChem CID90999098
Molecular FormulaC15H17FO2S
Molecular Weight280.36 g/mol
Exact Mass280.09
IUPAC Name(2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(CSc2ccc(F)cc2)CC[C@H]2CC21
InChIInChI=1S/C15H17FO2S/c16-11-3-5-12(6-4-11)19-8-10-2-1-9-7-13(9)14(10)15(17)18/h3-6,9-10,13-14H,1-2,7-8H2,(H,17,18)/t9-,10?,13?,14+/m0/s1
InChIKeySTDHOPUPFCIHET-KSXQCYNMSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-Fluorophenyl)-3-phenylmercapto-propionic acid
CID 10423574
US9938222, Example 38
CID 130386939
2-[(Phenylsulfanyl)methyl]cyclohexane-1-carboxylic acid
CID 12725301
4-Fluoro-alpha-[[(2-fluorophenyl)thio]methyl]benzeneacetic acid
CID 19927556
3-(2-Fluorophenyl)-3-phenylmercapto-propionic acid
CID 54386794
2-{[(4-Fluorophenyl)sulfanyl]methyl}-5-methylcyclohexanecarboxylic acid
CID 69114680
2-[(4-Fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid
CID 69114788
(5r/s,6r/s)-6-{[(4-Fluorophenyl)sulfanyl]-methyl}spiro[2.4]heptane-5-carboxylic acid
CID 69679911
4-(4-Fluorophenyl)sulfanyl-3-phenylbutanoic acid
CID 69979172
3-{[(4-Fluorophenyl)sulfanyl]methyl}bicyclo[4.1.0]heptane-2-carboxylic acid
CID 86596144
Ethyl 2-{[(4-fluorophenyl)sulfanyl]-methyl}-5-methylcyclohexanecarboxylate
CID 86596146
(3R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid
CID 90744833

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid (CID 90999098) is (2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid is O=C(O)[C@@H]1C(CSc2ccc(F)cc2)CC[C@H]2CC21.
What is the InChIKey of (2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid?
The InChIKey is STDHOPUPFCIHET-KSXQCYNMSA-N. The full InChI is InChI=1S/C15H17FO2S/c16-11-3-5-12(6-4-11)19-8-10-2-1-9-7-13(9)14(10)15(17)18/h3-6,9-10,13-14H,1-2,7-8H2,(H,17,18)/t9-,10?,13?,14+/m0/s1.
What are the key properties of (2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid?
(2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid has a molecular weight of 280.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid is sourced from PubChem (CID 90999098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).