1-(3-bromopropyl)-4-methylsulfanylbenzene

C10H13BrS — CID 53433990

IUPAC1-(3-bromopropyl)-4-methylsulfanylbenzene
SMILESCSc1ccc(CCCBr)cc1
InChIInChI=1S/C10H13BrS/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3,8H2,1H3
InChIKeyPXESJDCAYUCGAE-UHFFFAOYSA-N
MW245.19 g/mol
LogP3.74
Rot. Bonds4

About 1-(3-bromopropyl)-4-methylsulfanylbenzene

1-(3-bromopropyl)-4-methylsulfanylbenzene (PubChem CID 53433990) has the molecular formula C10H13BrS and a molecular weight of 245.19 g/mol. Its IUPAC name is 1-(3-bromopropyl)-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-4-methylsulfanylbenzene
PubChem CID53433990
Molecular FormulaC10H13BrS
Molecular Weight245.19 g/mol
Exact Mass243.99
IUPAC Name1-(3-bromopropyl)-4-methylsulfanylbenzene
SMILESCSc1ccc(CCCBr)cc1
InChIInChI=1S/C10H13BrS/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3,8H2,1H3
InChIKeyPXESJDCAYUCGAE-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylsulfanylphenyl)butan-1-amine
CID 10559771
1-(bromomethyl)-4-methylsulfanylbenzene
CID 11367930
5-(4-methylsulfanylphenyl)pentanal
CID 98014049
2-methyl-6-(4-methylsulfanylphenyl)hexan-2-ol
CID 98015312
1,4-bis(8-bromooctyl)benzene
CID 19907449
1-ethyl-4-methylsulfanylbenzene
CID 142218139
1-(6-bromohexoxy)-4-methylsulfanylbenzene
CID 18921861
2-[4-(4-methylsulfanylphenyl)phenyl]ethanol
CID 2760093
(4-methylsulfanylphenyl)methanethiol
CID 14625012
1-(3-iodobutyl)-4-methylsulfanylbenzene
CID 172781029
5-bromo-N-(4-methylsulfanylphenyl)pentanamide
CID 107907215
N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115202135

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-4-methylsulfanylbenzene?
The IUPAC name of 1-(3-bromopropyl)-4-methylsulfanylbenzene (CID 53433990) is 1-(3-bromopropyl)-4-methylsulfanylbenzene.
What is the SMILES notation for 1-(3-bromopropyl)-4-methylsulfanylbenzene?
The canonical SMILES for 1-(3-bromopropyl)-4-methylsulfanylbenzene is CSc1ccc(CCCBr)cc1.
What is the InChIKey of 1-(3-bromopropyl)-4-methylsulfanylbenzene?
The InChIKey is PXESJDCAYUCGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrS/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3,8H2,1H3.
What are the key properties of 1-(3-bromopropyl)-4-methylsulfanylbenzene?
1-(3-bromopropyl)-4-methylsulfanylbenzene has a molecular weight of 245.19 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-4-methylsulfanylbenzene is sourced from PubChem (CID 53433990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).