N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide

C15H21NO3S2 — CID 2997922

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide
SMILESCC1(NC(=O)CCCSc2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO3S2/c1-15(9-11-21(18,19)12-15)16-14(17)8-5-10-20-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,16,17)
InChIKeyHHOZSPSUWKTFPG-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.25
Rot. Bonds6

About N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide

N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide (PubChem CID 2997922) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide
PubChem CID2997922
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide
SMILESCC1(NC(=O)CCCSc2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO3S2/c1-15(9-11-21(18,19)12-15)16-14(17)8-5-10-20-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,16,17)
InChIKeyHHOZSPSUWKTFPG-UHFFFAOYSA-N
XLogP2.25
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-N-propylcyclopent-3-ene-1-carboxamide
CID 24816510
1-(benzenesulfonyl)-N-prop-2-enylcyclopent-3-ene-1-carboxamide
CID 24819532
N-cyclopentyl-3-(phenylsulfonyl)propanamide
CID 6459253
1-(benzenesulfonyl)-N-propan-2-ylcyclopent-3-ene-1-carboxamide
CID 24816511
N-(tert-butyl)-2-[(4-methylphenyl)sulfonyl]acetamide
CID 851320
N-tert-butyl-2-(phenylsulfonyl)acetamide
CID 851315
n-(Tert-butyl)-3-(phenylthio)propanamide
CID 875421
N-tert-butyl-2-(phenylsulfanyl)propanamide
CID 2889192
N-tert-butyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide
CID 3434565
3-(4-chlorophenyl)sulfonyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 25162845
N-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)acetamide
CID 10493246
N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)-2-((4-fluorophenyl)thio)acetamide
CID 47156955

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide (CID 2997922) is N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide is CC1(NC(=O)CCCSc2ccccc2)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide?
The InChIKey is HHOZSPSUWKTFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-15(9-11-21(18,19)12-15)16-14(17)8-5-10-20-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,16,17).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide has a molecular weight of 327.47 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 2997922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).