ethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate

C12H16FNOS2 — CID 143044451

IUPACethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate
SMILESCC.CN(C(=O)CSC=S)c1ccc(F)cc1
InChIInChI=1S/C10H10FNOS2.C2H6/c1-12(10(13)6-15-7-14)9-4-2-8(11)3-5-9;1-2/h2-5,7H,6H2,1H3;1-2H3
InChIKeyPSIMPBSENSQROS-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.51
Rot. Bonds4

About ethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate

ethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate (PubChem CID 143044451) has the molecular formula C12H16FNOS2 and a molecular weight of 273.40 g/mol. Its IUPAC name is ethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate.

Molecular Properties

Compound Nameethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate
PubChem CID143044451
Molecular FormulaC12H16FNOS2
Molecular Weight273.40 g/mol
Exact Mass273.07
IUPAC Nameethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate
SMILESCC.CN(C(=O)CSC=S)c1ccc(F)cc1
InChIInChI=1S/C10H10FNOS2.C2H6/c1-12(10(13)6-15-7-14)9-4-2-8(11)3-5-9;1-2/h2-5,7H,6H2,1H3;1-2H3
InChIKeyPSIMPBSENSQROS-UHFFFAOYSA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butylacetanilide
CID 7051
N-Ethyl-N-phenylacetamide
CID 10727
N-Methylacetanilide
CID 11364
N-Phenylrhodanine
CID 73822
((4-Fluorophenyl)(propan-2-yl)carbamoyl)methanesulfonic acid
CID 16212225
N-Propylacetanilide
CID 17098
Propionanilide, N-butyl-
CID 94892
5-Methyl-3-phenyl-2-thioxo-4-thiazolidinone
CID 98329
3-[4-(Dimethylamino)phenyl]-5-methyl-2-thioxo-1,3-thiazolidin-4-one
CID 2919611
4-amino-N-(2-fluorophenyl)-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 3769533
3-ethyl-5-[3-(N-methylanilino)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 327529
3-[4-(Dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1321754

Frequently Asked Questions

What is the IUPAC name of ethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate?
The IUPAC name of ethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate (CID 143044451) is ethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate.
What is the SMILES notation for ethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate?
The canonical SMILES for ethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate is CC.CN(C(=O)CSC=S)c1ccc(F)cc1.
What is the InChIKey of ethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate?
The InChIKey is PSIMPBSENSQROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNOS2.C2H6/c1-12(10(13)6-15-7-14)9-4-2-8(11)3-5-9;1-2/h2-5,7H,6H2,1H3;1-2H3.
What are the key properties of ethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate?
ethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate has a molecular weight of 273.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-(4-fluoro-N-methylanilino)-2-oxoethyl] methanedithioate is sourced from PubChem (CID 143044451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).