1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide

C9H16N2O3S2 — CID 104600188

IUPAC1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)NC1CCS(=O)CC1
InChIInChI=1S/C9H16N2O3S2/c1-2-9(7-10)16(13,14)11-8-3-5-15(12)6-4-8/h8-9,11H,2-6H2,1H3
InChIKeyIFPHVOCDYVQQDX-UHFFFAOYSA-N
MW264.37 g/mol
LogP0.12
Rot. Bonds4

About 1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide

1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide (PubChem CID 104600188) has the molecular formula C9H16N2O3S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide
PubChem CID104600188
Molecular FormulaC9H16N2O3S2
Molecular Weight264.37 g/mol
Exact Mass264.06
IUPAC Name1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)NC1CCS(=O)CC1
InChIInChI=1S/C9H16N2O3S2/c1-2-9(7-10)16(13,14)11-8-3-5-15(12)6-4-8/h8-9,11H,2-6H2,1H3
InChIKeyIFPHVOCDYVQQDX-UHFFFAOYSA-N
XLogP0.12
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(azepan-4-yl)-1-cyanopropane-1-sulfonamide
CID 107172726
1-cyano-N-(2-methyloxan-4-yl)propane-1-sulfonamide
CID 103887652
1-cyano-N-(3-methylsulfanylcyclohexyl)propane-1-sulfonamide
CID 113338251
1-cyano-N-(2-cyclopropylpropyl)propane-1-sulfonamide
CID 115766849
1-cyano-N-(2-cyclobutylethyl)propane-1-sulfonamide
CID 115766969
1-cyano-N-(3-ethoxy-2,2-dimethylcyclobutyl)propane-1-sulfonamide
CID 103850424
1-cyano-N-[2-methyl-3-(methylamino)propyl]propane-1-sulfonamide
CID 115302855
1-cyano-N-(1-methylcyclobutyl)propane-1-sulfonamide
CID 115766985
N-[1-(1-cyanopropylsulfonyl)piperidin-4-yl]acetamide
CID 112705178
N-cyclohexylbutane-2-sulfonamide
CID 59716186
2-[1-(1-cyanopropylsulfonylamino)cyclobutyl]acetic acid
CID 79846760
2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide
CID 113479881

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide?
The IUPAC name of 1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide (CID 104600188) is 1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide.
What is the SMILES notation for 1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide?
The canonical SMILES for 1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide is CCC(C#N)S(=O)(=O)NC1CCS(=O)CC1.
What is the InChIKey of 1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide?
The InChIKey is IFPHVOCDYVQQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S2/c1-2-9(7-10)16(13,14)11-8-3-5-15(12)6-4-8/h8-9,11H,2-6H2,1H3.
What are the key properties of 1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide?
1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide has a molecular weight of 264.37 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(1-oxothian-4-yl)propane-1-sulfonamide is sourced from PubChem (CID 104600188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).