1-(3-bromopropylsulfanyl)-2-methylbenzene

C10H13BrS — CID 60891790

IUPAC1-(3-bromopropylsulfanyl)-2-methylbenzene
SMILESCc1ccccc1SCCCBr
InChIInChI=1S/C10H13BrS/c1-9-5-2-3-6-10(9)12-8-4-7-11/h2-3,5-6H,4,7-8H2,1H3
InChIKeyDEDYYZKZWVPDOC-UHFFFAOYSA-N
MW245.19 g/mol
LogP3.87
Rot. Bonds4

About 1-(3-bromopropylsulfanyl)-2-methylbenzene

1-(3-bromopropylsulfanyl)-2-methylbenzene (PubChem CID 60891790) has the molecular formula C10H13BrS and a molecular weight of 245.19 g/mol. Its IUPAC name is 1-(3-bromopropylsulfanyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(3-bromopropylsulfanyl)-2-methylbenzene
PubChem CID60891790
Molecular FormulaC10H13BrS
Molecular Weight245.19 g/mol
Exact Mass243.99
IUPAC Name1-(3-bromopropylsulfanyl)-2-methylbenzene
SMILESCc1ccccc1SCCCBr
InChIInChI=1S/C10H13BrS/c1-9-5-2-3-6-10(9)12-8-4-7-11/h2-3,5-6H,4,7-8H2,1H3
InChIKeyDEDYYZKZWVPDOC-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropylsulfanyl)-2-methylbenzene?
The IUPAC name of 1-(3-bromopropylsulfanyl)-2-methylbenzene (CID 60891790) is 1-(3-bromopropylsulfanyl)-2-methylbenzene.
What is the SMILES notation for 1-(3-bromopropylsulfanyl)-2-methylbenzene?
The canonical SMILES for 1-(3-bromopropylsulfanyl)-2-methylbenzene is Cc1ccccc1SCCCBr.
What is the InChIKey of 1-(3-bromopropylsulfanyl)-2-methylbenzene?
The InChIKey is DEDYYZKZWVPDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrS/c1-9-5-2-3-6-10(9)12-8-4-7-11/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 1-(3-bromopropylsulfanyl)-2-methylbenzene?
1-(3-bromopropylsulfanyl)-2-methylbenzene has a molecular weight of 245.19 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropylsulfanyl)-2-methylbenzene is sourced from PubChem (CID 60891790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).