1-bromo-4-(methylsulfanylmethyl)benzene

C8H9BrS — CID 12587517

IUPAC1-bromo-4-(methylsulfanylmethyl)benzene
SMILESCSCc1ccc(Br)cc1
InChIInChI=1S/C8H9BrS/c1-10-6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
InChIKeyLLPNXJABBMDPRZ-UHFFFAOYSA-N
MW217.13 g/mol
LogP3.31
Rot. Bonds2

About 1-bromo-4-(methylsulfanylmethyl)benzene

1-bromo-4-(methylsulfanylmethyl)benzene (PubChem CID 12587517) has the molecular formula C8H9BrS and a molecular weight of 217.13 g/mol. Its IUPAC name is 1-bromo-4-(methylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(methylsulfanylmethyl)benzene
PubChem CID12587517
Molecular FormulaC8H9BrS
Molecular Weight217.13 g/mol
Exact Mass215.96
IUPAC Name1-bromo-4-(methylsulfanylmethyl)benzene
SMILESCSCc1ccc(Br)cc1
InChIInChI=1S/C8H9BrS/c1-10-6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
InChIKeyLLPNXJABBMDPRZ-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Bromotoluene
CID 7805
1-Bromo-4-ethylbenzene
CID 15313
4-Bromostyrene
CID 16263
1-Bromo-4-propylbenzene
CID 136374
(4-Bromophenyl)methanethiol
CID 271218
1-Bromo-4-butylbenzene
CID 521059
1-Bromo-4-(prop-1-en-2-yl)benzene
CID 3614410
1-Bromo-4-(2-methylpropyl)benzene
CID 3789018
2-(4-Bromophenyl)-5-tert-butyl-1,3-dithiane
CID 22421012
Benzene, 1-bromo-4-(2-propenyl)-
CID 137529
p-Bromophenyloctane
CID 142854
1-Bromo-4-pentylbenzene
CID 2735599

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(methylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-4-(methylsulfanylmethyl)benzene (CID 12587517) is 1-bromo-4-(methylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-4-(methylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-4-(methylsulfanylmethyl)benzene is CSCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(methylsulfanylmethyl)benzene?
The InChIKey is LLPNXJABBMDPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrS/c1-10-6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 1-bromo-4-(methylsulfanylmethyl)benzene?
1-bromo-4-(methylsulfanylmethyl)benzene has a molecular weight of 217.13 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(methylsulfanylmethyl)benzene is sourced from PubChem (CID 12587517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).