6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid

C13H16ClFO2S — CID 117098066

IUPAC6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid
SMILESO=C(O)CCCCCSCc1ccc(Cl)cc1F
InChIInChI=1S/C13H16ClFO2S/c14-11-6-5-10(12(15)8-11)9-18-7-3-1-2-4-13(16)17/h5-6,8H,1-4,7,9H2,(H,16,17)
InChIKeyALYTWQCRRLDKDI-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.36
Rot. Bonds8

About 6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid

6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid (PubChem CID 117098066) has the molecular formula C13H16ClFO2S and a molecular weight of 290.79 g/mol. Its IUPAC name is 6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid.

Molecular Properties

Compound Name6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid
PubChem CID117098066
Molecular FormulaC13H16ClFO2S
Molecular Weight290.79 g/mol
Exact Mass290.05
IUPAC Name6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid
SMILESO=C(O)CCCCCSCc1ccc(Cl)cc1F
InChIInChI=1S/C13H16ClFO2S/c14-11-6-5-10(12(15)8-11)9-18-7-3-1-2-4-13(16)17/h5-6,8H,1-4,7,9H2,(H,16,17)
InChIKeyALYTWQCRRLDKDI-UHFFFAOYSA-N
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 43385171
5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid
CID 117098093
6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 119219944
2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene
CID 5078531
2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 114847713
5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid
CID 117097942
3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 3239663
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 114847719
4-(4-chloro-2,6-difluorophenyl)butanoic acid
CID 117341296
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid?
The IUPAC name of 6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid (CID 117098066) is 6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid.
What is the SMILES notation for 6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid?
The canonical SMILES for 6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid is O=C(O)CCCCCSCc1ccc(Cl)cc1F.
What is the InChIKey of 6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid?
The InChIKey is ALYTWQCRRLDKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2S/c14-11-6-5-10(12(15)8-11)9-18-7-3-1-2-4-13(16)17/h5-6,8H,1-4,7,9H2,(H,16,17).
What are the key properties of 6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid?
6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid has a molecular weight of 290.79 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid is sourced from PubChem (CID 117098066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).