1-bromo-3-methylsulfanylbenzene

C7H7BrS — CID 2735627

IUPAC1-bromo-3-methylsulfanylbenzene
SMILESCSc1cccc(Br)c1
InChIInChI=1S/C7H7BrS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKeyNKYFJZAKUPSUSH-UHFFFAOYSA-N
MW203.10 g/mol
LogP3.17
Rot. Bonds1

About 1-bromo-3-methylsulfanylbenzene

1-bromo-3-methylsulfanylbenzene (PubChem CID 2735627) has the molecular formula C7H7BrS and a molecular weight of 203.10 g/mol. Its IUPAC name is 1-bromo-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-3-methylsulfanylbenzene
PubChem CID2735627
Molecular FormulaC7H7BrS
Molecular Weight203.10 g/mol
Exact Mass201.95
IUPAC Name1-bromo-3-methylsulfanylbenzene
SMILESCSc1cccc(Br)c1
InChIInChI=1S/C7H7BrS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKeyNKYFJZAKUPSUSH-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.10
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-bromo-3-(3-methylsulfanylphenyl)benzene
CID 15661513
(3-bromophenyl)-(3-methylsulfanylphenyl)methanol
CID 91657590
1-bromo-3-hydroxysulfanylbenzene
CID 142318531
2-bromo-6-methylsulfanylnaphthalene
CID 22018449
S-(3-bromophenyl) ethanethioate
CID 71374837
1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 54590075
1-hydroxysulfanyl-3-methylsulfanylbenzene
CID 142318506
(3-bromophenyl)sulfanyl hypochlorite
CID 145473224
bis(3-methylsulfanylphenol);zirconium
CID 174409712
3-(3-bromophenyl)-N-(3-methylsulfanylphenyl)propanamide
CID 43011243
1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 76972933
1-(3-bromophenyl)sulfanyl-3,5-dichlorobenzene
CID 163695952

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylsulfanylbenzene?
The IUPAC name of 1-bromo-3-methylsulfanylbenzene (CID 2735627) is 1-bromo-3-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-3-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-3-methylsulfanylbenzene is CSc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-methylsulfanylbenzene?
The InChIKey is NKYFJZAKUPSUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3.
What are the key properties of 1-bromo-3-methylsulfanylbenzene?
1-bromo-3-methylsulfanylbenzene has a molecular weight of 203.10 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylsulfanylbenzene is sourced from PubChem (CID 2735627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).