(2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol

C20H35NS — CID 126639724

IUPAC(2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol
SMILESC=C(N)C(=C(/C)CCC)/C(C)=C(\S)CC1CCC(C)(C)CC1
InChIInChI=1S/C20H35NS/c1-7-8-14(2)19(16(4)21)15(3)18(22)13-17-9-11-20(5,6)12-10-17/h17,22H,4,7-13,21H2,1-3,5-6H3/b18-15-,19-14-
InChIKeyMCVCGEVMFBFPQK-ZNPQHTLHSA-N
MW321.57 g/mol
LogP6.39
Rot. Bonds6

About (2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol

(2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol (PubChem CID 126639724) has the molecular formula C20H35NS and a molecular weight of 321.57 g/mol. Its IUPAC name is (2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol.

Molecular Properties

Compound Name(2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol
PubChem CID126639724
Molecular FormulaC20H35NS
Molecular Weight321.57 g/mol
Exact Mass321.25
IUPAC Name(2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol
SMILESC=C(N)C(=C(/C)CCC)/C(C)=C(\S)CC1CCC(C)(C)CC1
InChIInChI=1S/C20H35NS/c1-7-8-14(2)19(16(4)21)15(3)18(22)13-17-9-11-20(5,6)12-10-17/h17,22H,4,7-13,21H2,1-3,5-6H3/b18-15-,19-14-
InChIKeyMCVCGEVMFBFPQK-ZNPQHTLHSA-N
XLogP6.39
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol?
The IUPAC name of (2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol (CID 126639724) is (2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol.
What is the SMILES notation for (2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol?
The canonical SMILES for (2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol is C=C(N)C(=C(/C)CCC)/C(C)=C(\S)CC1CCC(C)(C)CC1.
What is the InChIKey of (2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol?
The InChIKey is MCVCGEVMFBFPQK-ZNPQHTLHSA-N. The full InChI is InChI=1S/C20H35NS/c1-7-8-14(2)19(16(4)21)15(3)18(22)13-17-9-11-20(5,6)12-10-17/h17,22H,4,7-13,21H2,1-3,5-6H3/b18-15-,19-14-.
What are the key properties of (2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol?
(2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol has a molecular weight of 321.57 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol is sourced from PubChem (CID 126639724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).