4-(5-chloro-2-propylsulfanylphenyl)butanoic acid

C13H17ClO2S — CID 82264644

IUPAC4-(5-chloro-2-propylsulfanylphenyl)butanoic acid
SMILESCCCSc1ccc(Cl)cc1CCCC(=O)O
InChIInChI=1S/C13H17ClO2S/c1-2-8-17-12-7-6-11(14)9-10(12)4-3-5-13(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyYDCLUVXHMDSNPV-UHFFFAOYSA-N
MW272.80 g/mol
LogP4.25
Rot. Bonds7

About 4-(5-chloro-2-propylsulfanylphenyl)butanoic acid

4-(5-chloro-2-propylsulfanylphenyl)butanoic acid (PubChem CID 82264644) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 4-(5-chloro-2-propylsulfanylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-propylsulfanylphenyl)butanoic acid
PubChem CID82264644
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name4-(5-chloro-2-propylsulfanylphenyl)butanoic acid
SMILESCCCSc1ccc(Cl)cc1CCCC(=O)O
InChIInChI=1S/C13H17ClO2S/c1-2-8-17-12-7-6-11(14)9-10(12)4-3-5-13(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyYDCLUVXHMDSNPV-UHFFFAOYSA-N
XLogP4.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-butylsulfanyl-5-chlorophenyl)ethanamine
CID 114866234
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
2-(4-chloro-2-propylsulfanylphenyl)ethanamine
CID 114865787
4-[(5-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
CID 119352707
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
4-[4-chloro-2-(trifluoromethyl)phenyl]butanoic acid
CID 117108466
ethyl 5-chloro-2-propylsulfanylbenzoate
CID 82553574
4-(7-chloro-3-hydroxynaphthalen-2-yl)butanoic acid
CID 117416110
2-butylsulfanyl-4-chlorobenzoic acid
CID 63083046
4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
CID 120684450
methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate
CID 82553568
3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114865002

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-propylsulfanylphenyl)butanoic acid?
The IUPAC name of 4-(5-chloro-2-propylsulfanylphenyl)butanoic acid (CID 82264644) is 4-(5-chloro-2-propylsulfanylphenyl)butanoic acid.
What is the SMILES notation for 4-(5-chloro-2-propylsulfanylphenyl)butanoic acid?
The canonical SMILES for 4-(5-chloro-2-propylsulfanylphenyl)butanoic acid is CCCSc1ccc(Cl)cc1CCCC(=O)O.
What is the InChIKey of 4-(5-chloro-2-propylsulfanylphenyl)butanoic acid?
The InChIKey is YDCLUVXHMDSNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-2-8-17-12-7-6-11(14)9-10(12)4-3-5-13(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16).
What are the key properties of 4-(5-chloro-2-propylsulfanylphenyl)butanoic acid?
4-(5-chloro-2-propylsulfanylphenyl)butanoic acid has a molecular weight of 272.80 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-propylsulfanylphenyl)butanoic acid is sourced from PubChem (CID 82264644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).