1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane

C12H21BrS — CID 65014003

IUPAC1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane
SMILESCC1CCCC(SCC2(CBr)CC2)C1
InChIInChI=1S/C12H21BrS/c1-10-3-2-4-11(7-10)14-9-12(8-13)5-6-12/h10-11H,2-9H2,1H3
InChIKeyXEZBPVZJRKJTQA-UHFFFAOYSA-N
MW277.27 g/mol
LogP4.47
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane

1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane (PubChem CID 65014003) has the molecular formula C12H21BrS and a molecular weight of 277.27 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane
PubChem CID65014003
Molecular FormulaC12H21BrS
Molecular Weight277.27 g/mol
Exact Mass276.05
IUPAC Name1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane
SMILESCC1CCCC(SCC2(CBr)CC2)C1
InChIInChI=1S/C12H21BrS/c1-10-3-2-4-11(7-10)14-9-12(8-13)5-6-12/h10-11H,2-9H2,1H3
InChIKeyXEZBPVZJRKJTQA-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 54.47
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-(bromomethyl)cyclopentyl]methylsulfanylcyclohexane
CID 65001405
4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane
CID 65004441
1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane
CID 65000897
1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane
CID 65016282
1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane
CID 130891059
N-methyl-3-(3-methylcyclohexyl)sulfanylpropan-1-amine
CID 62720477
4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane
CID 65010558
1-[(E)-3-chloroprop-2-enyl]sulfanyl-3-methylcyclohexane
CID 131233090
1-(bromomethyl)-1-[(3-methylcyclohexyl)oxymethyl]cyclohexane
CID 65002502
5-(3-methylcyclohexyl)sulfanylpentan-1-amine
CID 62721729
3-(3-methylcyclohexyl)sulfanylpropane-1,2-diol
CID 79683415
3-(3-methylcyclohexyl)sulfanylpropanamide
CID 62721555

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane?
The IUPAC name of 1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane (CID 65014003) is 1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane is CC1CCCC(SCC2(CBr)CC2)C1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane?
The InChIKey is XEZBPVZJRKJTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrS/c1-10-3-2-4-11(7-10)14-9-12(8-13)5-6-12/h10-11H,2-9H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane?
1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane has a molecular weight of 277.27 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane is sourced from PubChem (CID 65014003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).