4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene

C20H34S — CID 159303121

IUPAC4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene
SMILESCC1=CCC(=C(C)C)CC1.CC1=CCC(S)(C(C)C)CC1
InChIInChI=1S/C10H18S.C10H16/c1-8(2)10(11)6-4-9(3)5-7-10;1-8(2)10-6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3;4H,5-7H2,1-3H3
InChIKeyLBOULHFTVISIHQ-UHFFFAOYSA-N
MW306.56 g/mol
LogP6.89
Rot. Bonds1

About 4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene

4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene (PubChem CID 159303121) has the molecular formula C20H34S and a molecular weight of 306.56 g/mol. Its IUPAC name is 4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene.

Molecular Properties

Compound Name4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene
PubChem CID159303121
Molecular FormulaC20H34S
Molecular Weight306.56 g/mol
Exact Mass306.24
IUPAC Name4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene
SMILESCC1=CCC(=C(C)C)CC1.CC1=CCC(S)(C(C)C)CC1
InChIInChI=1S/C10H18S.C10H16/c1-8(2)10(11)6-4-9(3)5-7-10;1-8(2)10-6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3;4H,5-7H2,1-3H3
InChIKeyLBOULHFTVISIHQ-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.56
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol
CID 124636135
(1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylidenecyclotetradeca-1,5,9-triene
CID 14336535
(1S,3Z,7E,11E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-3,7,11-trien-1-ol
CID 71312555
1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone
CID 76962993
4-methyl-1-[(2R)-6-methylhept-6-en-2-yl]cyclohex-3-en-1-ol
CID 142209566
2,3-dimethyl-6-propan-2-ylidenecyclohepta-1,3-diene
CID 86157820
(1R)-2,6-dimethyl-9-propan-2-ylidenecyclodeca-2,6-dien-1-ol
CID 162923508
(1S)-1-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohex-3-en-1-ol
CID 170990830
(3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol
CID 146180999
4-(fluoromethyl)-1,4-dimethylcyclohexene
CID 123219541
2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde
CID 88813544
(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate
CID 20535912

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene?
The IUPAC name of 4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene (CID 159303121) is 4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene.
What is the SMILES notation for 4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene?
The canonical SMILES for 4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene is CC1=CCC(=C(C)C)CC1.CC1=CCC(S)(C(C)C)CC1.
What is the InChIKey of 4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene?
The InChIKey is LBOULHFTVISIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S.C10H16/c1-8(2)10(11)6-4-9(3)5-7-10;1-8(2)10-6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3;4H,5-7H2,1-3H3.
What are the key properties of 4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene?
4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene has a molecular weight of 306.56 g/mol, XLogP of 6.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene is sourced from PubChem (CID 159303121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).