(E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid

C10H16O3S — CID 106436041

IUPAC(E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid
SMILESCC1CCCC(S(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C10H16O3S/c1-8-3-2-4-9(7-8)14(13)6-5-10(11)12/h5-6,8-9H,2-4,7H2,1H3,(H,11,12)/b6-5+
InChIKeySJOOTBHBSJEDQS-AATRIKPKSA-N
MW216.30 g/mol
LogP1.91
Rot. Bonds3

About (E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid

(E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid (PubChem CID 106436041) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is (E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid
PubChem CID106436041
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name(E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid
SMILESCC1CCCC(S(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C10H16O3S/c1-8-3-2-4-9(7-8)14(13)6-5-10(11)12/h5-6,8-9H,2-4,7H2,1H3,(H,11,12)/b6-5+
InChIKeySJOOTBHBSJEDQS-AATRIKPKSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylcyclohexyl)sulfinylpentan-2-one
CID 64635690
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid
CID 64583533
4-(3-methylcyclohexyl)sulfinylcyclohexan-1-amine
CID 62808351
N-methyl-3-(3-methylcyclohexyl)sulfinylcyclopentan-1-amine
CID 64724266
3-(3-methylcyclohexyl)sulfinylbutan-2-amine
CID 64657610
2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid
CID 62721365
3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
CID 77023071
acetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol
CID 71423393
(1R)-1,3-dimethylcyclohexane
CID 12594306
(E)-1-(3-methylcyclohexyl)but-2-en-1-one
CID 103453237
3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76996133

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid (CID 106436041) is (E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid is CC1CCCC(S(=O)/C=C/C(=O)O)C1.
What is the InChIKey of (E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid?
The InChIKey is SJOOTBHBSJEDQS-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16O3S/c1-8-3-2-4-9(7-8)14(13)6-5-10(11)12/h5-6,8-9H,2-4,7H2,1H3,(H,11,12)/b6-5+.
What are the key properties of (E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid?
(E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid has a molecular weight of 216.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylcyclohexyl)sulfinylprop-2-enoic acid is sourced from PubChem (CID 106436041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).