1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene

C17H19ClO2S2 — CID 55913605

IUPAC1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene
SMILESCC(SCCCS(=O)(=O)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C17H19ClO2S2/c1-14(16-10-5-6-11-17(16)18)21-12-7-13-22(19,20)15-8-3-2-4-9-15/h2-6,8-11,14H,7,12-13H2,1H3
InChIKeyWIIXTTJYGOTDFF-UHFFFAOYSA-N
MW354.92 g/mol
LogP5.00
Rot. Bonds7

About 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene

1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene (PubChem CID 55913605) has the molecular formula C17H19ClO2S2 and a molecular weight of 354.92 g/mol. Its IUPAC name is 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene.

Molecular Properties

Compound Name1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene
PubChem CID55913605
Molecular FormulaC17H19ClO2S2
Molecular Weight354.92 g/mol
Exact Mass354.05
IUPAC Name1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene
SMILESCC(SCCCS(=O)(=O)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C17H19ClO2S2/c1-14(16-10-5-6-11-17(16)18)21-12-7-13-22(19,20)15-8-3-2-4-9-15/h2-6,8-11,14H,7,12-13H2,1H3
InChIKeyWIIXTTJYGOTDFF-UHFFFAOYSA-N
XLogP5.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene
CID 55989423
[(9S)-9-methyltridecyl]sulfonylbenzene
CID 11110546
[(4S)-4-methyloctadecyl]sulfonylbenzene
CID 10645166
N-[3-(benzenesulfonyl)propyl]-N-butylbutan-1-amine
CID 71408649
2-(2-methylpropylsulfanyl)ethylsulfonylbenzene
CID 13394546
N-[(1S)-1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 31391944
N-[1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 42999040
5-(benzenesulfonyl)-N-propylpentan-2-amine
CID 62916866
(2S)-3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanylpropane-1,2-diol
CID 97221112
4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide
CID 116815054
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
4-bromobutylsulfonylbenzene
CID 11482789

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene?
The IUPAC name of 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene (CID 55913605) is 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene.
What is the SMILES notation for 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene?
The canonical SMILES for 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene is CC(SCCCS(=O)(=O)c1ccccc1)c1ccccc1Cl.
What is the InChIKey of 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene?
The InChIKey is WIIXTTJYGOTDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2S2/c1-14(16-10-5-6-11-17(16)18)21-12-7-13-22(19,20)15-8-3-2-4-9-15/h2-6,8-11,14H,7,12-13H2,1H3.
What are the key properties of 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene?
1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene has a molecular weight of 354.92 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene is sourced from PubChem (CID 55913605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).