2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one

C9H8BrClOS — CID 130883007

IUPAC2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one
SMILESCC(Br)C(=O)c1c(S)cccc1Cl
InChIInChI=1S/C9H8BrClOS/c1-5(10)9(12)8-6(11)3-2-4-7(8)13/h2-5,13H,1H3
InChIKeyRVLHBSALQZAPTA-UHFFFAOYSA-N
MW279.59 g/mol
LogP3.59
Rot. Bonds2

About 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one

2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one (PubChem CID 130883007) has the molecular formula C9H8BrClOS and a molecular weight of 279.59 g/mol. Its IUPAC name is 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one
PubChem CID130883007
Molecular FormulaC9H8BrClOS
Molecular Weight279.59 g/mol
Exact Mass277.92
IUPAC Name2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one
SMILESCC(Br)C(=O)c1c(S)cccc1Cl
InChIInChI=1S/C9H8BrClOS/c1-5(10)9(12)8-6(11)3-2-4-7(8)13/h2-5,13H,1H3
InChIKeyRVLHBSALQZAPTA-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.59
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one
CID 131125671
2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131270632
2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
CID 170837880
1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one
CID 130981620
N,N-bis[(2R)-butan-2-yl]-2,6-dichlorobenzamide
CID 903787
4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79415015
2-[2-(2-bromopropanoyl)-3-hydroxyphenyl]acetic acid
CID 170837899
2-bromo-1-[3-chloro-2-(difluoromethoxy)phenyl]propan-1-one
CID 134619168
2-bromo-N-(2,6-dichlorophenyl)propanamide
CID 53414281
2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one
CID 134619113
(2-chlorophenyl) (2R)-2-bromopropanoate
CID 91194587
1-(2,6-dichlorophenyl)-2-methylpentane-1,4-dione
CID 64706690

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one (CID 130883007) is 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one is CC(Br)C(=O)c1c(S)cccc1Cl.
What is the InChIKey of 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one?
The InChIKey is RVLHBSALQZAPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClOS/c1-5(10)9(12)8-6(11)3-2-4-7(8)13/h2-5,13H,1H3.
What are the key properties of 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one?
2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one has a molecular weight of 279.59 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 130883007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).