1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone

C12H15ClO3S — CID 171874414

IUPAC1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(O)C(O)CCS)ccc1Cl
InChIInChI=1S/C12H15ClO3S/c1-7(14)9-6-8(2-3-10(9)13)12(16)11(15)4-5-17/h2-3,6,11-12,15-17H,4-5H2,1H3
InChIKeyUYZWAHOLBULTCG-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.26
Rot. Bonds5

About 1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone

1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone (PubChem CID 171874414) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
PubChem CID171874414
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(O)C(O)CCS)ccc1Cl
InChIInChI=1S/C12H15ClO3S/c1-7(14)9-6-8(2-3-10(9)13)12(16)11(15)4-5-17/h2-3,6,11-12,15-17H,4-5H2,1H3
InChIKeyUYZWAHOLBULTCG-UHFFFAOYSA-N
XLogP2.26
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171881579
1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171892331
1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875179
1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone
CID 171894084
3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid
CID 170824279
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
CID 171874689
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone
CID 170820160
methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171872848
1-(2-chloro-5-propan-2-ylphenyl)ethanone
CID 83988508
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874044
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
CID 171890501

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone?
The IUPAC name of 1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone (CID 171874414) is 1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone?
The canonical SMILES for 1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone is CC(=O)c1cc(C(O)C(O)CCS)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone?
The InChIKey is UYZWAHOLBULTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-7(14)9-6-8(2-3-10(9)13)12(16)11(15)4-5-17/h2-3,6,11-12,15-17H,4-5H2,1H3.
What are the key properties of 1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone?
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone has a molecular weight of 274.77 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone is sourced from PubChem (CID 171874414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).