2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene

C17H25BrS — CID 79228664

IUPAC2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene
SMILESCC(C)C1CCC(Br)C(CCSc2ccccc2)C1
InChIInChI=1S/C17H25BrS/c1-13(2)14-8-9-17(18)15(12-14)10-11-19-16-6-4-3-5-7-16/h3-7,13-15,17H,8-12H2,1-2H3
InChIKeySNVRVOGGDUPQNA-UHFFFAOYSA-N
MW341.36 g/mol
LogP6.00
Rot. Bonds5

About 2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene

2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene (PubChem CID 79228664) has the molecular formula C17H25BrS and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene.

Molecular Properties

Compound Name2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene
PubChem CID79228664
Molecular FormulaC17H25BrS
Molecular Weight341.36 g/mol
Exact Mass340.09
IUPAC Name2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene
SMILESCC(C)C1CCC(Br)C(CCSc2ccccc2)C1
InChIInChI=1S/C17H25BrS/c1-13(2)14-8-9-17(18)15(12-14)10-11-19-16-6-4-3-5-7-16/h3-7,13-15,17H,8-12H2,1-2H3
InChIKeySNVRVOGGDUPQNA-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.36
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene?
The IUPAC name of 2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene (CID 79228664) is 2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene.
What is the SMILES notation for 2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene?
The canonical SMILES for 2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene is CC(C)C1CCC(Br)C(CCSc2ccccc2)C1.
What is the InChIKey of 2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene?
The InChIKey is SNVRVOGGDUPQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrS/c1-13(2)14-8-9-17(18)15(12-14)10-11-19-16-6-4-3-5-7-16/h3-7,13-15,17H,8-12H2,1-2H3.
What are the key properties of 2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene?
2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene has a molecular weight of 341.36 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-propan-2-ylcyclohexyl)ethylsulfanylbenzene is sourced from PubChem (CID 79228664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).