1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane

C22H42S — CID 141375893

IUPAC1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane
SMILESCCCCC1(SC2(CCCC)CCCCC2C)CCCCC1C
InChIInChI=1S/C22H42S/c1-5-7-15-21(17-11-9-13-19(21)3)23-22(16-8-6-2)18-12-10-14-20(22)4/h19-20H,5-18H2,1-4H3
InChIKeyKXTIQVRVAGTXRD-UHFFFAOYSA-N
MW338.65 g/mol
LogP8.00
Rot. Bonds8

About 1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane

1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane (PubChem CID 141375893) has the molecular formula C22H42S and a molecular weight of 338.65 g/mol. Its IUPAC name is 1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane.

Molecular Properties

Compound Name1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane
PubChem CID141375893
Molecular FormulaC22H42S
Molecular Weight338.65 g/mol
Exact Mass338.30
IUPAC Name1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane
SMILESCCCCC1(SC2(CCCC)CCCCC2C)CCCCC1C
InChIInChI=1S/C22H42S/c1-5-7-15-21(17-11-9-13-19(21)3)23-22(16-8-6-2)18-12-10-14-20(22)4/h19-20H,5-18H2,1-4H3
InChIKeyKXTIQVRVAGTXRD-UHFFFAOYSA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.65
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane?
The IUPAC name of 1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane (CID 141375893) is 1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane.
What is the SMILES notation for 1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane?
The canonical SMILES for 1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane is CCCCC1(SC2(CCCC)CCCCC2C)CCCCC1C.
What is the InChIKey of 1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane?
The InChIKey is KXTIQVRVAGTXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42S/c1-5-7-15-21(17-11-9-13-19(21)3)23-22(16-8-6-2)18-12-10-14-20(22)4/h19-20H,5-18H2,1-4H3.
What are the key properties of 1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane?
1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane has a molecular weight of 338.65 g/mol, XLogP of 8.00, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(1-butyl-2-methylcyclohexyl)sulfanyl-2-methylcyclohexane is sourced from PubChem (CID 141375893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).