3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid

C16H21ClO2S — CID 117497938

IUPAC3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(C2CCSCC2)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H21ClO2S/c1-16(2,15(18)19)10-11-3-4-13(14(17)9-11)12-5-7-20-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyPVFIFEFPFLDBSK-UHFFFAOYSA-N
MW312.86 g/mol
LogP4.60
Rot. Bonds4

About 3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid

3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117497938) has the molecular formula C16H21ClO2S and a molecular weight of 312.86 g/mol. Its IUPAC name is 3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID117497938
Molecular FormulaC16H21ClO2S
Molecular Weight312.86 g/mol
Exact Mass312.10
IUPAC Name3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(C2CCSCC2)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H21ClO2S/c1-16(2,15(18)19)10-11-3-4-13(14(17)9-11)12-5-7-20-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyPVFIFEFPFLDBSK-UHFFFAOYSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid
CID 117446763
3-(3-chloro-4-cyclobutyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117454433
3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117395219
3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid
CID 117454745
2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol
CID 117358971
1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol
CID 117395491
1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine
CID 117495742
3-(4-cyclobutylphenyl)-2,2-dimethylpropanoic acid
CID 117336660
2-chloro-1-cyclopropyl-4-ethylbenzene
CID 138612116
1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone
CID 84702269
2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol
CID 117395485
2,2-dimethyl-3-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117368524

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid (CID 117497938) is 3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(C2CCSCC2)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is PVFIFEFPFLDBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2S/c1-16(2,15(18)19)10-11-3-4-13(14(17)9-11)12-5-7-20-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid?
3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 312.86 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117497938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).