2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol

C22H34S — CID 89394764

IUPAC2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol
SMILESCC1C=CC(C2(C)C=C(C3(C)C=CC(C)CC3S)CCC2)CC1
InChIInChI=1S/C22H34S/c1-16-7-9-18(10-8-16)21(3)12-5-6-19(15-21)22(4)13-11-17(2)14-20(22)23/h7,9,11,13,15-18,20,23H,5-6,8,10,12,14H2,1-4H3
InChIKeyHMUDZGBEYWTGBJ-UHFFFAOYSA-N
MW330.58 g/mol
LogP6.61
Rot. Bonds2

About 2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol

2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol (PubChem CID 89394764) has the molecular formula C22H34S and a molecular weight of 330.58 g/mol. Its IUPAC name is 2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol.

Molecular Properties

Compound Name2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol
PubChem CID89394764
Molecular FormulaC22H34S
Molecular Weight330.58 g/mol
Exact Mass330.24
IUPAC Name2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol
SMILESCC1C=CC(C2(C)C=C(C3(C)C=CC(C)CC3S)CCC2)CC1
InChIInChI=1S/C22H34S/c1-16-7-9-18(10-8-16)21(3)12-5-6-19(15-21)22(4)13-11-17(2)14-20(22)23/h7,9,11,13,15-18,20,23H,5-6,8,10,12,14H2,1-4H3
InChIKeyHMUDZGBEYWTGBJ-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.58
LogP ≤ 56.61
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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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol?
The IUPAC name of 2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol (CID 89394764) is 2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol.
What is the SMILES notation for 2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol?
The canonical SMILES for 2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol is CC1C=CC(C2(C)C=C(C3(C)C=CC(C)CC3S)CCC2)CC1.
What is the InChIKey of 2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol?
The InChIKey is HMUDZGBEYWTGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34S/c1-16-7-9-18(10-8-16)21(3)12-5-6-19(15-21)22(4)13-11-17(2)14-20(22)23/h7,9,11,13,15-18,20,23H,5-6,8,10,12,14H2,1-4H3.
What are the key properties of 2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol?
2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol has a molecular weight of 330.58 g/mol, XLogP of 6.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-[3-methyl-3-(4-methylcyclohex-2-en-1-yl)cyclohexen-1-yl]cyclohex-3-ene-1-thiol is sourced from PubChem (CID 89394764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).