1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane

C13H25BrS — CID 107746923

IUPAC1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane
SMILESCCC(C)CSCC1(CBr)CCCCC1
InChIInChI=1S/C13H25BrS/c1-3-12(2)9-15-11-13(10-14)7-5-4-6-8-13/h12H,3-11H2,1-2H3
InChIKeyNJDJUOXVGBVBFR-UHFFFAOYSA-N
MW293.31 g/mol
LogP5.11
Rot. Bonds6

About 1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane

1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane (PubChem CID 107746923) has the molecular formula C13H25BrS and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane
PubChem CID107746923
Molecular FormulaC13H25BrS
Molecular Weight293.31 g/mol
Exact Mass292.09
IUPAC Name1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane
SMILESCCC(C)CSCC1(CBr)CCCCC1
InChIInChI=1S/C13H25BrS/c1-3-12(2)9-15-11-13(10-14)7-5-4-6-8-13/h12H,3-11H2,1-2H3
InChIKeyNJDJUOXVGBVBFR-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.31
LogP ≤ 55.11
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

4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane
CID 107746910
1-(bromomethyl)-1-(ethylsulfanylmethyl)cyclohexane
CID 65002459
1-(bromomethyl)-1-(butan-2-ylsulfanylmethyl)cycloheptane
CID 65010507
1-(bromomethyl)-1-(2-ethylbutyl)cyclohexane
CID 82935181
1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene
CID 114790082
N-[[1-(bromomethyl)cyclopentyl]methyl]-N,2-dimethylbutan-1-amine
CID 65001469
1,1-bis(bromomethyl)cyclopentane
CID 12651156
1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene
CID 114790088
1-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]cyclohexan-1-ol
CID 66105991
N-[[1-(bromomethyl)cycloheptyl]methyl]-N-methylpentan-3-amine
CID 65010565
N-[[1-(bromomethyl)cyclopentyl]methyl]-3-methylpentanamide
CID 114877037
N-[[1-(bromomethyl)cyclobutyl]methyl]-N,2-dimethylbutan-1-amine
CID 65009362

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane?
The IUPAC name of 1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane (CID 107746923) is 1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane is CCC(C)CSCC1(CBr)CCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane?
The InChIKey is NJDJUOXVGBVBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrS/c1-3-12(2)9-15-11-13(10-14)7-5-4-6-8-13/h12H,3-11H2,1-2H3.
What are the key properties of 1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane?
1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane has a molecular weight of 293.31 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane is sourced from PubChem (CID 107746923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).