1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane

C20H38S — CID 174736367

IUPAC1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane
SMILESCC(C)(C)C1(SC2(C(C)(C)C)CCCCC2)CCCCC1
InChIInChI=1S/C20H38S/c1-17(2,3)19(13-9-7-10-14-19)21-20(18(4,5)6)15-11-8-12-16-20/h7-16H2,1-6H3
InChIKeySHBXAYMXHWMSGI-UHFFFAOYSA-N
MW310.59 g/mol
LogP7.22
Rot. Bonds2

About 1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane

1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane (PubChem CID 174736367) has the molecular formula C20H38S and a molecular weight of 310.59 g/mol. Its IUPAC name is 1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane.

Molecular Properties

Compound Name1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane
PubChem CID174736367
Molecular FormulaC20H38S
Molecular Weight310.59 g/mol
Exact Mass310.27
IUPAC Name1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane
SMILESCC(C)(C)C1(SC2(C(C)(C)C)CCCCC2)CCCCC1
InChIInChI=1S/C20H38S/c1-17(2,3)19(13-9-7-10-14-19)21-20(18(4,5)6)15-11-8-12-16-20/h7-16H2,1-6H3
InChIKeySHBXAYMXHWMSGI-UHFFFAOYSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.59
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 12697683
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CID 21351462
2,2-ditert-butylspiro[3.5]nonane
CID 155618656
1-tert-butyl-1-propylcyclohexane
CID 173344260
1-fluoro-1-methylcycloheptane
CID 57055784
2-(1-methylcycloheptyl)aziridine
CID 157088948
(1-methylcyclopentyl)cyclohexane
CID 13217819
8-tert-butyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 164798952
12-tert-butyldispiro[5.2.59.26]hexadecane
CID 140778143
1-tert-butylcyclohexane-1-sulfonic acid
CID 22930345
2-(1-hydroxycyclododecyl)-2-methylpropanoic acid
CID 12574141

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane?
The IUPAC name of 1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane (CID 174736367) is 1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane.
What is the SMILES notation for 1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane?
The canonical SMILES for 1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane is CC(C)(C)C1(SC2(C(C)(C)C)CCCCC2)CCCCC1.
What is the InChIKey of 1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane?
The InChIKey is SHBXAYMXHWMSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38S/c1-17(2,3)19(13-9-7-10-14-19)21-20(18(4,5)6)15-11-8-12-16-20/h7-16H2,1-6H3.
What are the key properties of 1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane?
1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane has a molecular weight of 310.59 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane is sourced from PubChem (CID 174736367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).