(4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid

C12H15NO2S — CID 20800700

IUPAC(4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid
SMILESCC(C)[C@@](C#N)(CCC(=O)O)c1ccsc1
InChIInChI=1S/C12H15NO2S/c1-9(2)12(8-13,5-3-11(14)15)10-4-6-16-7-10/h4,6-7,9H,3,5H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeyCWMIHLKMNANBDH-LBPRGKRZSA-N
MW237.32 g/mol
LogP3.03
Rot. Bonds5

About (4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid

(4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid (PubChem CID 20800700) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is (4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid.

Molecular Properties

Compound Name(4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid
PubChem CID20800700
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name(4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid
SMILESCC(C)[C@@](C#N)(CCC(=O)O)c1ccsc1
InChIInChI=1S/C12H15NO2S/c1-9(2)12(8-13,5-3-11(14)15)10-4-6-16-7-10/h4,6-7,9H,3,5H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeyCWMIHLKMNANBDH-LBPRGKRZSA-N
XLogP3.03
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid
CID 18759266
(2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile
CID 10800518
(3-cyano-4-methyl-3-phenylpentyl)boronic acid
CID 154145490
5-amino-2-phenyl-2-propan-2-ylpentanenitrile
CID 22443873
2-cyano-2-propyl-N-(1-thiophen-3-ylethyl)pentanamide
CID 62843352
5-(2,5-dihydropyrrol-1-yl)-5-oxo-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
CID 22393777
3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid
CID 117059933
3-[methyl(2-thiophen-3-ylpropanoyl)amino]propanoic acid
CID 115731293
(2R)-5-bromo-2-phenyl-2-propan-2-ylpentanenitrile
CID 129363501
7-oxo-2-phenyl-2-propan-2-ylheptanenitrile
CID 22443910
4-cyano-4-phenylheptanoic acid
CID 13260830
ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile
CID 159385953

Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid?
The IUPAC name of (4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid (CID 20800700) is (4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid.
What is the SMILES notation for (4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid?
The canonical SMILES for (4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid is CC(C)[C@@](C#N)(CCC(=O)O)c1ccsc1.
What is the InChIKey of (4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid?
The InChIKey is CWMIHLKMNANBDH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9(2)12(8-13,5-3-11(14)15)10-4-6-16-7-10/h4,6-7,9H,3,5H2,1-2H3,(H,14,15)/t12-/m0/s1.
What are the key properties of (4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid?
(4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid has a molecular weight of 237.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid is sourced from PubChem (CID 20800700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).