2-(3-bromopropyl)-6-methylbenzenethiol

C10H13BrS — CID 130787969

IUPAC2-(3-bromopropyl)-6-methylbenzenethiol
SMILESCc1cccc(CCCBr)c1S
InChIInChI=1S/C10H13BrS/c1-8-4-2-5-9(10(8)12)6-3-7-11/h2,4-5,12H,3,6-7H2,1H3
InChIKeyVGKBXJGOHSNVED-UHFFFAOYSA-N
MW245.18 g/mol
LogP3.61
Rot. Bonds3

About 2-(3-bromopropyl)-6-methylbenzenethiol

2-(3-bromopropyl)-6-methylbenzenethiol (PubChem CID 130787969) has the molecular formula C10H13BrS and a molecular weight of 245.18 g/mol. Its IUPAC name is 2-(3-bromopropyl)-6-methylbenzenethiol.

Molecular Properties

Compound Name2-(3-bromopropyl)-6-methylbenzenethiol
PubChem CID130787969
Molecular FormulaC10H13BrS
Molecular Weight245.18 g/mol
Exact Mass243.99
IUPAC Name2-(3-bromopropyl)-6-methylbenzenethiol
SMILESCc1cccc(CCCBr)c1S
InChIInChI=1S/C10H13BrS/c1-8-4-2-5-9(10(8)12)6-3-7-11/h2,4-5,12H,3,6-7H2,1H3
InChIKeyVGKBXJGOHSNVED-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-6-methylbenzenethiol?
The IUPAC name of 2-(3-bromopropyl)-6-methylbenzenethiol (CID 130787969) is 2-(3-bromopropyl)-6-methylbenzenethiol.
What is the SMILES notation for 2-(3-bromopropyl)-6-methylbenzenethiol?
The canonical SMILES for 2-(3-bromopropyl)-6-methylbenzenethiol is Cc1cccc(CCCBr)c1S.
What is the InChIKey of 2-(3-bromopropyl)-6-methylbenzenethiol?
The InChIKey is VGKBXJGOHSNVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrS/c1-8-4-2-5-9(10(8)12)6-3-7-11/h2,4-5,12H,3,6-7H2,1H3.
What are the key properties of 2-(3-bromopropyl)-6-methylbenzenethiol?
2-(3-bromopropyl)-6-methylbenzenethiol has a molecular weight of 245.18 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-6-methylbenzenethiol is sourced from PubChem (CID 130787969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).