[1-(3-bromopropyl)cyclopropyl]sulfanylbenzene

C12H15BrS — CID 121011781

IUPAC[1-(3-bromopropyl)cyclopropyl]sulfanylbenzene
SMILESBrCCCC1(Sc2ccccc2)CC1
InChIInChI=1S/C12H15BrS/c13-10-4-7-12(8-9-12)14-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyXAVPLLUSHBRYCH-UHFFFAOYSA-N
MW271.22 g/mol
LogP4.49
Rot. Bonds5

About [1-(3-bromopropyl)cyclopropyl]sulfanylbenzene

[1-(3-bromopropyl)cyclopropyl]sulfanylbenzene (PubChem CID 121011781) has the molecular formula C12H15BrS and a molecular weight of 271.22 g/mol. Its IUPAC name is [1-(3-bromopropyl)cyclopropyl]sulfanylbenzene.

Molecular Properties

Compound Name[1-(3-bromopropyl)cyclopropyl]sulfanylbenzene
PubChem CID121011781
Molecular FormulaC12H15BrS
Molecular Weight271.22 g/mol
Exact Mass270.01
IUPAC Name[1-(3-bromopropyl)cyclopropyl]sulfanylbenzene
SMILESBrCCCC1(Sc2ccccc2)CC1
InChIInChI=1S/C12H15BrS/c13-10-4-7-12(8-9-12)14-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyXAVPLLUSHBRYCH-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 54.49
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 [1-(3-bromopropyl)cyclopropyl]sulfanylbenzene?
The IUPAC name of [1-(3-bromopropyl)cyclopropyl]sulfanylbenzene (CID 121011781) is [1-(3-bromopropyl)cyclopropyl]sulfanylbenzene.
What is the SMILES notation for [1-(3-bromopropyl)cyclopropyl]sulfanylbenzene?
The canonical SMILES for [1-(3-bromopropyl)cyclopropyl]sulfanylbenzene is BrCCCC1(Sc2ccccc2)CC1.
What is the InChIKey of [1-(3-bromopropyl)cyclopropyl]sulfanylbenzene?
The InChIKey is XAVPLLUSHBRYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrS/c13-10-4-7-12(8-9-12)14-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2.
What are the key properties of [1-(3-bromopropyl)cyclopropyl]sulfanylbenzene?
[1-(3-bromopropyl)cyclopropyl]sulfanylbenzene has a molecular weight of 271.22 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromopropyl)cyclopropyl]sulfanylbenzene is sourced from PubChem (CID 121011781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).