3-[(2-bromophenyl)methylsulfanyl]propan-1-ol

C10H13BrOS — CID 60730507

IUPAC3-[(2-bromophenyl)methylsulfanyl]propan-1-ol
SMILESOCCCSCc1ccccc1Br
InChIInChI=1S/C10H13BrOS/c11-10-5-2-1-4-9(10)8-13-7-3-6-12/h1-2,4-5,12H,3,6-8H2
InChIKeyYAEOVXBVJJUDLA-UHFFFAOYSA-N
MW261.18 g/mol
LogP3.06
Rot. Bonds5

About 3-[(2-bromophenyl)methylsulfanyl]propan-1-ol

3-[(2-bromophenyl)methylsulfanyl]propan-1-ol (PubChem CID 60730507) has the molecular formula C10H13BrOS and a molecular weight of 261.18 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[(2-bromophenyl)methylsulfanyl]propan-1-ol
PubChem CID60730507
Molecular FormulaC10H13BrOS
Molecular Weight261.18 g/mol
Exact Mass259.99
IUPAC Name3-[(2-bromophenyl)methylsulfanyl]propan-1-ol
SMILESOCCCSCc1ccccc1Br
InChIInChI=1S/C10H13BrOS/c11-10-5-2-1-4-9(10)8-13-7-3-6-12/h1-2,4-5,12H,3,6-8H2
InChIKeyYAEOVXBVJJUDLA-UHFFFAOYSA-N
XLogP3.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methylsulfanyl]propan-1-ol?
The IUPAC name of 3-[(2-bromophenyl)methylsulfanyl]propan-1-ol (CID 60730507) is 3-[(2-bromophenyl)methylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[(2-bromophenyl)methylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[(2-bromophenyl)methylsulfanyl]propan-1-ol is OCCCSCc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)methylsulfanyl]propan-1-ol?
The InChIKey is YAEOVXBVJJUDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrOS/c11-10-5-2-1-4-9(10)8-13-7-3-6-12/h1-2,4-5,12H,3,6-8H2.
What are the key properties of 3-[(2-bromophenyl)methylsulfanyl]propan-1-ol?
3-[(2-bromophenyl)methylsulfanyl]propan-1-ol has a molecular weight of 261.18 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methylsulfanyl]propan-1-ol is sourced from PubChem (CID 60730507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).