1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane

C47H88S — CID 54337780

IUPAC1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane
SMILESCC1CCC(CC(C)C2CCC(C)CC2)CC1.CC1CCC(CCC2CCC(C)CC2)CC1.CC1CCC(SC2CCC(C)CC2)CC1
InChIInChI=1S/C17H32.C16H30.C14H26S/c1-13-4-8-16(9-5-13)12-15(3)17-10-6-14(2)7-11-17;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h13-17H,4-12H2,1-3H3;13-16H,3-12H2,1-2H3;11-14H,3-10H2,1-2H3
InChIKeyTWSYNZZIRSSXMP-UHFFFAOYSA-N
MW685.29 g/mol
LogP15.96
Rot. Bonds8

About 1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane

1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane (PubChem CID 54337780) has the molecular formula C47H88S and a molecular weight of 685.29 g/mol. Its IUPAC name is 1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane.

Molecular Properties

Compound Name1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane
PubChem CID54337780
Molecular FormulaC47H88S
Molecular Weight685.29 g/mol
Exact Mass684.66
IUPAC Name1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane
SMILESCC1CCC(CC(C)C2CCC(C)CC2)CC1.CC1CCC(CCC2CCC(C)CC2)CC1.CC1CCC(SC2CCC(C)CC2)CC1
InChIInChI=1S/C17H32.C16H30.C14H26S/c1-13-4-8-16(9-5-13)12-15(3)17-10-6-14(2)7-11-17;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h13-17H,4-12H2,1-3H3;13-16H,3-12H2,1-2H3;11-14H,3-10H2,1-2H3
InChIKeyTWSYNZZIRSSXMP-UHFFFAOYSA-N
XLogP15.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.29
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane?
The IUPAC name of 1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane (CID 54337780) is 1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane.
What is the SMILES notation for 1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane?
The canonical SMILES for 1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane is CC1CCC(CC(C)C2CCC(C)CC2)CC1.CC1CCC(CCC2CCC(C)CC2)CC1.CC1CCC(SC2CCC(C)CC2)CC1.
What is the InChIKey of 1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane?
The InChIKey is TWSYNZZIRSSXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32.C16H30.C14H26S/c1-13-4-8-16(9-5-13)12-15(3)17-10-6-14(2)7-11-17;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h13-17H,4-12H2,1-3H3;13-16H,3-12H2,1-2H3;11-14H,3-10H2,1-2H3.
What are the key properties of 1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane?
1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane has a molecular weight of 685.29 g/mol, XLogP of 15.96, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane is sourced from PubChem (CID 54337780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).