N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide

C10H16F3NO3S — CID 60707461

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide
SMILESCCCCN(C(=O)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16F3NO3S/c1-2-3-5-14(9(15)10(11,12)13)8-4-6-18(16,17)7-8/h8H,2-7H2,1H3
InChIKeyUQMXDTSEXNSZEZ-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.36
Rot. Bonds4

About N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide (PubChem CID 60707461) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide
PubChem CID60707461
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide
SMILESCCCCN(C(=O)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16F3NO3S/c1-2-3-5-14(9(15)10(11,12)13)8-4-6-18(16,17)7-8/h8H,2-7H2,1H3
InChIKeyUQMXDTSEXNSZEZ-UHFFFAOYSA-N
XLogP1.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethylacetamide
CID 18573519
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methylpropionamide
CID 18573520
Sulfopin-AcA
CID 155804393
2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 56805037
N-(1-cyclopropylethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 71899349
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(trifluoromethylsulfanyl)acetamide
CID 75403162
1-[(2S,4S)-4-fluoro-2-(methylsulfonylmethyl)pyrrolidin-1-yl]-3-sulfanylpropan-1-one
CID 177681510
1-[3,4-Bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 87828209
4-Ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one
CID 175932016
N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 56826276
N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-methylacetamide
CID 62732618
N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide
CID 63374645

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide (CID 60707461) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide is CCCCN(C(=O)C(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide?
The InChIKey is UQMXDTSEXNSZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c1-2-3-5-14(9(15)10(11,12)13)8-4-6-18(16,17)7-8/h8H,2-7H2,1H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide has a molecular weight of 287.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 60707461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).