1-(tert-butyltrisulfanyl)-1-methylcyclohexane

C11H22S3 — CID 11831864

IUPAC1-(tert-butyltrisulfanyl)-1-methylcyclohexane
SMILESCC(C)(C)SSSC1(C)CCCCC1
InChIInChI=1S/C11H22S3/c1-10(2,3)12-14-13-11(4)8-6-5-7-9-11/h5-9H2,1-4H3
InChIKeyIXJPQVCFHKKXRF-UHFFFAOYSA-N
MW250.50 g/mol
LogP5.54
Rot. Bonds3

About 1-(tert-butyltrisulfanyl)-1-methylcyclohexane

1-(tert-butyltrisulfanyl)-1-methylcyclohexane (PubChem CID 11831864) has the molecular formula C11H22S3 and a molecular weight of 250.50 g/mol. Its IUPAC name is 1-(tert-butyltrisulfanyl)-1-methylcyclohexane.

Molecular Properties

Compound Name1-(tert-butyltrisulfanyl)-1-methylcyclohexane
PubChem CID11831864
Molecular FormulaC11H22S3
Molecular Weight250.50 g/mol
Exact Mass250.09
IUPAC Name1-(tert-butyltrisulfanyl)-1-methylcyclohexane
SMILESCC(C)(C)SSSC1(C)CCCCC1
InChIInChI=1S/C11H22S3/c1-10(2,3)12-14-13-11(4)8-6-5-7-9-11/h5-9H2,1-4H3
InChIKeyIXJPQVCFHKKXRF-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-1-(1-tert-butylcyclohexyl)sulfanylcyclohexane
CID 174736367
1,1,7,7-tetramethylcyclopentadecane
CID 123360096
1,1-dimethylcyclononane
CID 59289773
1-tert-butyl-1-methylcyclopentane
CID 21351462
(1-methylcyclohexyl)sulfanylphosphonic acid
CID 21217425
1-amino-2-(1-methylcyclohexyl)propan-2-ol
CID 139026363
1,1-dimethylcyclohexane;methane
CID 160770296
azane;1,1-dimethylcyclohexane
CID 90411117
1-methyl-1-(2,3,3,4,4-pentamethylpentan-2-yl)cyclohexane
CID 143373737
1-tert-butyl-1-fluorocyclohexane
CID 13144920
1-tert-butylcyclooctan-1-ol
CID 12697683
3,3-dimethyl-N-[(1-methylcyclopentyl)methyl]butan-1-amine
CID 63821289

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butyltrisulfanyl)-1-methylcyclohexane?
The IUPAC name of 1-(tert-butyltrisulfanyl)-1-methylcyclohexane (CID 11831864) is 1-(tert-butyltrisulfanyl)-1-methylcyclohexane.
What is the SMILES notation for 1-(tert-butyltrisulfanyl)-1-methylcyclohexane?
The canonical SMILES for 1-(tert-butyltrisulfanyl)-1-methylcyclohexane is CC(C)(C)SSSC1(C)CCCCC1.
What is the InChIKey of 1-(tert-butyltrisulfanyl)-1-methylcyclohexane?
The InChIKey is IXJPQVCFHKKXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S3/c1-10(2,3)12-14-13-11(4)8-6-5-7-9-11/h5-9H2,1-4H3.
What are the key properties of 1-(tert-butyltrisulfanyl)-1-methylcyclohexane?
1-(tert-butyltrisulfanyl)-1-methylcyclohexane has a molecular weight of 250.50 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butyltrisulfanyl)-1-methylcyclohexane is sourced from PubChem (CID 11831864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).