1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane

C21H40O2S — CID 70488661

IUPAC1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCCCC1(S(C)(=O)=O)CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C21H40O2S/c1-4-6-7-15-21(24(3,22)23)16-13-20(14-17-21)19-11-9-18(8-5-2)10-12-19/h18-20H,4-17H2,1-3H3
InChIKeyWURVGXXLJCVSHQ-UHFFFAOYSA-N
MW356.62 g/mol
LogP6.15
Rot. Bonds8

About 1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane

1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 70488661) has the molecular formula C21H40O2S and a molecular weight of 356.62 g/mol. Its IUPAC name is 1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane
PubChem CID70488661
Molecular FormulaC21H40O2S
Molecular Weight356.62 g/mol
Exact Mass356.27
IUPAC Name1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCCCC1(S(C)(=O)=O)CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C21H40O2S/c1-4-6-7-15-21(24(3,22)23)16-13-20(14-17-21)19-11-9-18(8-5-2)10-12-19/h18-20H,4-17H2,1-3H3
InChIKeyWURVGXXLJCVSHQ-UHFFFAOYSA-N
XLogP6.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-4-(4-propylcyclohexyl)-1-(trifluoromethyl)cyclohexane
CID 19819398
1-heptyl-1-methoxy-4-(4-propylcyclohexyl)cyclohexane
CID 18597150
4-(4-butylcyclohexyl)-1-methyl-1-pentylcyclohexane
CID 18597195
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
4-(4-butylcyclohexyl)-1-hexyl-1-methylcyclohexane
CID 18597187
1-ethoxy-1-pentyl-4-(4-pentylcyclohexyl)cyclohexane
CID 18597105
1,4-dipropylcyclohexane;pentane
CID 90867354
1-ethyl-1-hexyl-4-(4-hexylcyclohexyl)cyclohexane
CID 18597123
4-(4-butylcyclohexyl)-1-ethyl-1-hexylcyclohexane
CID 18597121
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057
1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
1,1-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 101074767

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of 1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane (CID 70488661) is 1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane is CCCCCC1(S(C)(=O)=O)CCC(C2CCC(CCC)CC2)CC1.
What is the InChIKey of 1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane?
The InChIKey is WURVGXXLJCVSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2S/c1-4-6-7-15-21(24(3,22)23)16-13-20(14-17-21)19-11-9-18(8-5-2)10-12-19/h18-20H,4-17H2,1-3H3.
What are the key properties of 1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane?
1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 356.62 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 70488661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).