4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene

C13H9BrClFS — CID 63458635

IUPAC4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene
SMILESFc1cc(Br)ccc1CSc1cccc(Cl)c1
InChIInChI=1S/C13H9BrClFS/c14-10-5-4-9(13(16)6-10)8-17-12-3-1-2-11(15)7-12/h1-7H,8H2
InChIKeyNDNBSKIGJDBQCB-UHFFFAOYSA-N
MW331.64 g/mol
LogP5.53
Rot. Bonds3

About 4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene

4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene (PubChem CID 63458635) has the molecular formula C13H9BrClFS and a molecular weight of 331.64 g/mol. Its IUPAC name is 4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene
PubChem CID63458635
Molecular FormulaC13H9BrClFS
Molecular Weight331.64 g/mol
Exact Mass329.93
IUPAC Name4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene
SMILESFc1cc(Br)ccc1CSc1cccc(Cl)c1
InChIInChI=1S/C13H9BrClFS/c14-10-5-4-9(13(16)6-10)8-17-12-3-1-2-11(15)7-12/h1-7H,8H2
InChIKeyNDNBSKIGJDBQCB-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.64
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-[(3-chlorophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine
CID 62645603
4-bromo-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 55027326
4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene
CID 91657414
1-(3-bromophenyl)sulfanyl-3-(4-chloro-2-fluorophenyl)propan-2-ol
CID 114854776
4-chloro-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91656407
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine
CID 47095311
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726
[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 114859715
1-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 114854003
[5-bromo-2-(3-chlorophenyl)sulfanylphenyl]methanol
CID 114062107
2-(4-bromo-2-fluorophenyl)-1-(3-chlorophenyl)-N-methylethanamine
CID 55186986
3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid
CID 76996258

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene?
The IUPAC name of 4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene (CID 63458635) is 4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene is Fc1cc(Br)ccc1CSc1cccc(Cl)c1.
What is the InChIKey of 4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene?
The InChIKey is NDNBSKIGJDBQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFS/c14-10-5-4-9(13(16)6-10)8-17-12-3-1-2-11(15)7-12/h1-7H,8H2.
What are the key properties of 4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene?
4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene has a molecular weight of 331.64 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene is sourced from PubChem (CID 63458635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).