1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane

C12H23BrS — CID 65000897

IUPAC1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane
SMILESCC1CCCC(SCC(C)(C)CBr)C1
InChIInChI=1S/C12H23BrS/c1-10-5-4-6-11(7-10)14-9-12(2,3)8-13/h10-11H,4-9H2,1-3H3
InChIKeyMIMGFXYNXVZQJV-UHFFFAOYSA-N
MW279.29 g/mol
LogP4.72
Rot. Bonds4

About 1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane

1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane (PubChem CID 65000897) has the molecular formula C12H23BrS and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane
PubChem CID65000897
Molecular FormulaC12H23BrS
Molecular Weight279.29 g/mol
Exact Mass278.07
IUPAC Name1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane
SMILESCC1CCCC(SCC(C)(C)CBr)C1
InChIInChI=1S/C12H23BrS/c1-10-5-4-6-11(7-10)14-9-12(2,3)8-13/h10-11H,4-9H2,1-3H3
InChIKeyMIMGFXYNXVZQJV-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane
CID 130891059
1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane
CID 65016282
1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane
CID 65014003
2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid
CID 55111510
ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate
CID 62722466
1-[(E)-3-chloroprop-2-enyl]sulfanyl-3-methylcyclohexane
CID 131233090
N-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine
CID 62720497
3-(3-methylcyclohexyl)sulfanylpropane-1,2-diol
CID 79683415
5-(3-methylcyclohexyl)sulfanylpentan-1-amine
CID 62721729
N-methyl-3-(3-methylcyclohexyl)sulfanylpropan-1-amine
CID 62720477
2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanamide
CID 63921241
3-(3-methylcyclohexyl)sulfanylpropanamide
CID 62721555

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane (CID 65000897) is 1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane is CC1CCCC(SCC(C)(C)CBr)C1.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane?
The InChIKey is MIMGFXYNXVZQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrS/c1-10-5-4-6-11(7-10)14-9-12(2,3)8-13/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane?
1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane has a molecular weight of 279.29 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane is sourced from PubChem (CID 65000897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).