(1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride

C23H28Cl2O2S — CID 45260202

IUPAC(1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCc1cc(Cl)ccc1/C(=C/CCC1CCC[C@H](C(=O)O)C1)c1sccc1C.Cl
InChIInChI=1S/C23H27ClO2S.ClH/c1-15-11-12-27-22(15)21(20-10-9-19(24)13-16(20)2)8-4-6-17-5-3-7-18(14-17)23(25)26;/h8-13,17-18H,3-7,14H2,1-2H3,(H,25,26);1H/b21-8-;/t17?,18-;/m0./s1
InChIKeyISPQZJPQFDISNT-XCVXSVETSA-N
MW439.45 g/mol
LogP7.54
Rot. Bonds6

About (1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride

(1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 45260202) has the molecular formula C23H28Cl2O2S and a molecular weight of 439.45 g/mol. Its IUPAC name is (1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID45260202
Molecular FormulaC23H28Cl2O2S
Molecular Weight439.45 g/mol
Exact Mass438.12
IUPAC Name(1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCc1cc(Cl)ccc1/C(=C/CCC1CCC[C@H](C(=O)O)C1)c1sccc1C.Cl
InChIInChI=1S/C23H27ClO2S.ClH/c1-15-11-12-27-22(15)21(20-10-9-19(24)13-16(20)2)8-4-6-17-5-3-7-18(14-17)23(25)26;/h8-13,17-18H,3-7,14H2,1-2H3,(H,25,26);1H/b21-8-;/t17?,18-;/m0./s1
InChIKeyISPQZJPQFDISNT-XCVXSVETSA-N
XLogP7.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.45
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of (1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 45260202) is (1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for (1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for (1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride is Cc1cc(Cl)ccc1/C(=C/CCC1CCC[C@H](C(=O)O)C1)c1sccc1C.Cl.
What is the InChIKey of (1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is ISPQZJPQFDISNT-XCVXSVETSA-N. The full InChI is InChI=1S/C23H27ClO2S.ClH/c1-15-11-12-27-22(15)21(20-10-9-19(24)13-16(20)2)8-4-6-17-5-3-7-18(14-17)23(25)26;/h8-13,17-18H,3-7,14H2,1-2H3,(H,25,26);1H/b21-8-;/t17?,18-;/m0./s1.
What are the key properties of (1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride?
(1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 439.45 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[(Z)-4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 45260202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).