1-bromo-3-(propylsulfanylmethyl)benzene

C10H13BrS — CID 60645412

IUPAC1-bromo-3-(propylsulfanylmethyl)benzene
SMILESCCCSCc1cccc(Br)c1
InChIInChI=1S/C10H13BrS/c1-2-6-12-8-9-4-3-5-10(11)7-9/h3-5,7H,2,6,8H2,1H3
InChIKeyUTLLOPIHBFQJRW-UHFFFAOYSA-N
MW245.19 g/mol
LogP4.09
Rot. Bonds4

About 1-bromo-3-(propylsulfanylmethyl)benzene

1-bromo-3-(propylsulfanylmethyl)benzene (PubChem CID 60645412) has the molecular formula C10H13BrS and a molecular weight of 245.19 g/mol. Its IUPAC name is 1-bromo-3-(propylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(propylsulfanylmethyl)benzene
PubChem CID60645412
Molecular FormulaC10H13BrS
Molecular Weight245.19 g/mol
Exact Mass243.99
IUPAC Name1-bromo-3-(propylsulfanylmethyl)benzene
SMILESCCCSCc1cccc(Br)c1
InChIInChI=1S/C10H13BrS/c1-2-6-12-8-9-4-3-5-10(11)7-9/h3-5,7H,2,6,8H2,1H3
InChIKeyUTLLOPIHBFQJRW-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(ethylsulfanylmethyl)benzene
CID 60643993
1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene
CID 60778746
ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene
CID 145328307
[3-(propylsulfanylmethyl)phenyl]methanamine
CID 43530073
1-bromo-3-ethylbenzene;ethane
CID 143778556
1-bromo-3-ethylbenzene;methane
CID 158533972
[1-(3-bromophenyl)-3-propylsulfanylpropan-2-yl]hydrazine
CID 105225748
1-(3-bromophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 65128704
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
1-bromo-3-(tert-butylsulfanylmethyl)benzene
CID 60645629
2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide
CID 84603000
3-[(3-bromophenyl)methyl]pentan-3-amine
CID 60799234

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(propylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-3-(propylsulfanylmethyl)benzene (CID 60645412) is 1-bromo-3-(propylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-3-(propylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-3-(propylsulfanylmethyl)benzene is CCCSCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(propylsulfanylmethyl)benzene?
The InChIKey is UTLLOPIHBFQJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrS/c1-2-6-12-8-9-4-3-5-10(11)7-9/h3-5,7H,2,6,8H2,1H3.
What are the key properties of 1-bromo-3-(propylsulfanylmethyl)benzene?
1-bromo-3-(propylsulfanylmethyl)benzene has a molecular weight of 245.19 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(propylsulfanylmethyl)benzene is sourced from PubChem (CID 60645412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).