S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate

C12H20OS — CID 142090009

IUPACS-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate
SMILESCC(=O)SC(C)(C)C1CC=C(C)CC1
InChIInChI=1S/C12H20OS/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3
InChIKeyGVNXWXFDQXETEO-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.79
Rot. Bonds2

About S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate

S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate (PubChem CID 142090009) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate
PubChem CID142090009
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC NameS-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate
SMILESCC(=O)SC(C)(C)C1CC=C(C)CC1
InChIInChI=1S/C12H20OS/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3
InChIKeyGVNXWXFDQXETEO-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]-4-oxobutyl] formate
CID 167430729
2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
CID 23186359
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl cyclopropanecarboxylate
CID 134301831
ethane;2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
CID 145316988
4-tert-butyl-1-methylcyclohexene;ethane
CID 143859971
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate
CID 91754109
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate
CID 16537
1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate
CID 101137295
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate
CID 91711153
2-[(3E,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]propan-2-ol
CID 101418223
2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-ol
CID 6443020
2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol
CID 3016990

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate?
The IUPAC name of S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate (CID 142090009) is S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate.
What is the SMILES notation for S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate?
The canonical SMILES for S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate is CC(=O)SC(C)(C)C1CC=C(C)CC1.
What is the InChIKey of S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate?
The InChIKey is GVNXWXFDQXETEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3.
What are the key properties of S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate?
S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate has a molecular weight of 212.36 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate is sourced from PubChem (CID 142090009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).