1-bromo-3-(ethylsulfanylmethyl)benzene

C9H11BrS — CID 60643993

IUPAC1-bromo-3-(ethylsulfanylmethyl)benzene
SMILESCCSCc1cccc(Br)c1
InChIInChI=1S/C9H11BrS/c1-2-11-7-8-4-3-5-9(10)6-8/h3-6H,2,7H2,1H3
InChIKeyCYODZMJDMRNDEE-UHFFFAOYSA-N
MW231.16 g/mol
LogP3.70
Rot. Bonds3

About 1-bromo-3-(ethylsulfanylmethyl)benzene

1-bromo-3-(ethylsulfanylmethyl)benzene (PubChem CID 60643993) has the molecular formula C9H11BrS and a molecular weight of 231.16 g/mol. Its IUPAC name is 1-bromo-3-(ethylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(ethylsulfanylmethyl)benzene
PubChem CID60643993
Molecular FormulaC9H11BrS
Molecular Weight231.16 g/mol
Exact Mass229.98
IUPAC Name1-bromo-3-(ethylsulfanylmethyl)benzene
SMILESCCSCc1cccc(Br)c1
InChIInChI=1S/C9H11BrS/c1-2-11-7-8-4-3-5-9(10)6-8/h3-6H,2,7H2,1H3
InChIKeyCYODZMJDMRNDEE-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(ethylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-3-(ethylsulfanylmethyl)benzene (CID 60643993) is 1-bromo-3-(ethylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-3-(ethylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-3-(ethylsulfanylmethyl)benzene is CCSCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(ethylsulfanylmethyl)benzene?
The InChIKey is CYODZMJDMRNDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrS/c1-2-11-7-8-4-3-5-9(10)6-8/h3-6H,2,7H2,1H3.
What are the key properties of 1-bromo-3-(ethylsulfanylmethyl)benzene?
1-bromo-3-(ethylsulfanylmethyl)benzene has a molecular weight of 231.16 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(ethylsulfanylmethyl)benzene is sourced from PubChem (CID 60643993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).