1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane

C14H27BrS — CID 65016282

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane
SMILESCC1CCCC(SCC(CBr)C(C)(C)C)C1
InChIInChI=1S/C14H27BrS/c1-11-6-5-7-13(8-11)16-10-12(9-15)14(2,3)4/h11-13H,5-10H2,1-4H3
InChIKeyZNLFHJSMKQCTOC-UHFFFAOYSA-N
MW307.34 g/mol
LogP5.36
Rot. Bonds4

About 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane

1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane (PubChem CID 65016282) has the molecular formula C14H27BrS and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane
PubChem CID65016282
Molecular FormulaC14H27BrS
Molecular Weight307.34 g/mol
Exact Mass306.10
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane
SMILESCC1CCCC(SCC(CBr)C(C)(C)C)C1
InChIInChI=1S/C14H27BrS/c1-11-6-5-7-13(8-11)16-10-12(9-15)14(2,3)4/h11-13H,5-10H2,1-4H3
InChIKeyZNLFHJSMKQCTOC-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.34
LogP ≤ 55.36
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-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane
CID 65000897
3-(3-methylcyclohexyl)sulfanylpropane-1,2-diol
CID 79683415
2-amino-3-(3-methylcyclohexyl)sulfanylpropanenitrile
CID 62722458
1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane
CID 130891059
1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane
CID 65014003
N-ethyl-1-(3-methylcyclohexyl)sulfanylpentan-2-amine
CID 64632799
N'-hydroxy-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanimidamide
CID 76948535
[2-cyclopentylsulfanyl-1-(3-methylcyclohexyl)ethyl]hydrazine
CID 105227418
1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol
CID 55111272
methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate
CID 62722999
1-[(E)-3-chloroprop-2-enyl]sulfanyl-3-methylcyclohexane
CID 131233090
4-(3-methylcyclohexyl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 62723006

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane (CID 65016282) is 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane is CC1CCCC(SCC(CBr)C(C)(C)C)C1.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane?
The InChIKey is ZNLFHJSMKQCTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrS/c1-11-6-5-7-13(8-11)16-10-12(9-15)14(2,3)4/h11-13H,5-10H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane?
1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane has a molecular weight of 307.34 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane is sourced from PubChem (CID 65016282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).