4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride

C10H12ClNO3S2 — CID 100587610

IUPAC4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride
SMILESCCC(=O)Nc1cc(S(=O)(=O)Cl)ccc1SC
InChIInChI=1S/C10H12ClNO3S2/c1-3-10(13)12-8-6-7(17(11,14)15)4-5-9(8)16-2/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyUSYLGENSCABEPZ-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.68
Rot. Bonds4

About 4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride

4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride (PubChem CID 100587610) has the molecular formula C10H12ClNO3S2 and a molecular weight of 293.80 g/mol. Its IUPAC name is 4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride
PubChem CID100587610
Molecular FormulaC10H12ClNO3S2
Molecular Weight293.80 g/mol
Exact Mass292.99
IUPAC Name4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride
SMILESCCC(=O)Nc1cc(S(=O)(=O)Cl)ccc1SC
InChIInChI=1S/C10H12ClNO3S2/c1-3-10(13)12-8-6-7(17(11,14)15)4-5-9(8)16-2/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyUSYLGENSCABEPZ-UHFFFAOYSA-N
XLogP2.68
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride?
The IUPAC name of 4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride (CID 100587610) is 4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride.
What is the SMILES notation for 4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride?
The canonical SMILES for 4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride is CCC(=O)Nc1cc(S(=O)(=O)Cl)ccc1SC.
What is the InChIKey of 4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride?
The InChIKey is USYLGENSCABEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S2/c1-3-10(13)12-8-6-7(17(11,14)15)4-5-9(8)16-2/h4-6H,3H2,1-2H3,(H,12,13).
What are the key properties of 4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride?
4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride has a molecular weight of 293.80 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride is sourced from PubChem (CID 100587610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).