3-cyclohexyl-2-methylpent-2-enethioic S-acid

C12H20OS — CID 54517934

IUPAC3-cyclohexyl-2-methylpent-2-enethioic S-acid
SMILESCCC(=C(C)C(=O)S)C1CCCCC1
InChIInChI=1S/C12H20OS/c1-3-11(9(2)12(13)14)10-7-5-4-6-8-10/h10H,3-8H2,1-2H3,(H,13,14)
InChIKeyYNSAFRQOYLHIJE-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.75
Rot. Bonds3

About 3-cyclohexyl-2-methylpent-2-enethioic S-acid

3-cyclohexyl-2-methylpent-2-enethioic S-acid (PubChem CID 54517934) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-cyclohexyl-2-methylpent-2-enethioic S-acid.

Molecular Properties

Compound Name3-cyclohexyl-2-methylpent-2-enethioic S-acid
PubChem CID54517934
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name3-cyclohexyl-2-methylpent-2-enethioic S-acid
SMILESCCC(=C(C)C(=O)S)C1CCCCC1
InChIInChI=1S/C12H20OS/c1-3-11(9(2)12(13)14)10-7-5-4-6-8-10/h10H,3-8H2,1-2H3,(H,13,14)
InChIKeyYNSAFRQOYLHIJE-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl 3-cyclopentyl-2-methylpent-2-enoate
CID 68952375
1-cyclopentylethanone;propane
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CID 88741399
CID 88741399
4-cyclopentylhex-3-en-3-ylsilane
CID 173322979
methyl 3-cyclohexyl-4-hydroxy-2-methylbut-2-enoate
CID 174741411
(Z)-3-cyclohexyl-2-ethylbut-2-enoic acid
CID 165441204
ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate
CID 21153318
[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexane
CID 142840542
(E)-1-cyclohexyl-2-ethylbut-2-en-1-one
CID 24977366
1-cycloheptylbutan-1-one
CID 54353743
3-cyclohexyl-2-methylbut-2-enamide
CID 70347736
cyclohexyl(triethylsilyl)methanone
CID 15093454

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-methylpent-2-enethioic S-acid?
The IUPAC name of 3-cyclohexyl-2-methylpent-2-enethioic S-acid (CID 54517934) is 3-cyclohexyl-2-methylpent-2-enethioic S-acid.
What is the SMILES notation for 3-cyclohexyl-2-methylpent-2-enethioic S-acid?
The canonical SMILES for 3-cyclohexyl-2-methylpent-2-enethioic S-acid is CCC(=C(C)C(=O)S)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-methylpent-2-enethioic S-acid?
The InChIKey is YNSAFRQOYLHIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-3-11(9(2)12(13)14)10-7-5-4-6-8-10/h10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-cyclohexyl-2-methylpent-2-enethioic S-acid?
3-cyclohexyl-2-methylpent-2-enethioic S-acid has a molecular weight of 212.36 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-methylpent-2-enethioic S-acid is sourced from PubChem (CID 54517934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).