(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane

C13H22F3NO4S2 — CID 158359942

IUPAC(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane
SMILESC.CCOC(=S)SC(COC(C)=O)CC(NC(C)=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO4S2.CH4/c1-4-19-11(21)22-9(6-20-8(3)18)5-10(12(13,14)15)16-7(2)17;/h9-10H,4-6H2,1-3H3,(H,16,17);1H4
InChIKeyGTIQRXALFVDEPQ-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.07
Rot. Bonds7

About (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane

(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane (PubChem CID 158359942) has the molecular formula C13H22F3NO4S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane.

Molecular Properties

Compound Name(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane
PubChem CID158359942
Molecular FormulaC13H22F3NO4S2
Molecular Weight377.45 g/mol
Exact Mass377.09
IUPAC Name(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane
SMILESC.CCOC(=S)SC(COC(C)=O)CC(NC(C)=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO4S2.CH4/c1-4-19-11(21)22-9(6-20-8(3)18)5-10(12(13,14)15)16-7(2)17;/h9-10H,4-6H2,1-3H3,(H,16,17);1H4
InChIKeyGTIQRXALFVDEPQ-UHFFFAOYSA-N
XLogP3.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium
CID 87529317
5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid
CID 87529284
(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid
CID 87529316
methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate
CID 10361610
O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate
CID 89021690
(1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane
CID 159439200
O-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane
CID 158878347
[9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate
CID 102080609
O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
CID 141224381
N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)acetamide
CID 121358022
N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide
CID 121358026
[4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate
CID 134974848

Frequently Asked Questions

What is the IUPAC name of (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane?
The IUPAC name of (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane (CID 158359942) is (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane.
What is the SMILES notation for (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane?
The canonical SMILES for (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane is C.CCOC(=S)SC(COC(C)=O)CC(NC(C)=O)C(F)(F)F.
What is the InChIKey of (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane?
The InChIKey is GTIQRXALFVDEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4S2.CH4/c1-4-19-11(21)22-9(6-20-8(3)18)5-10(12(13,14)15)16-7(2)17;/h9-10H,4-6H2,1-3H3,(H,16,17);1H4.
What are the key properties of (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane?
(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane has a molecular weight of 377.45 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane is sourced from PubChem (CID 158359942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).