1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane

C12H18ClNO2S — CID 160769033

IUPAC1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane
SMILESC.C=S(=O)(CC)Nc1cccc(Cl)c1C(C)=O
InChIInChI=1S/C11H14ClNO2S.CH4/c1-4-16(3,15)13-10-7-5-6-9(12)11(10)8(2)14;/h5-7H,3-4H2,1-2H3,(H,13,15);1H4
InChIKeyRZBIESVKDDXACX-UHFFFAOYSA-N
MW275.80 g/mol
LogP3.24
Rot. Bonds4

About 1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane

1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane (PubChem CID 160769033) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane.

Molecular Properties

Compound Name1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane
PubChem CID160769033
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane
SMILESC.C=S(=O)(CC)Nc1cccc(Cl)c1C(C)=O
InChIInChI=1S/C11H14ClNO2S.CH4/c1-4-16(3,15)13-10-7-5-6-9(12)11(10)8(2)14;/h5-7H,3-4H2,1-2H3,(H,13,15);1H4
InChIKeyRZBIESVKDDXACX-UHFFFAOYSA-N
XLogP3.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane?
The IUPAC name of 1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane (CID 160769033) is 1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane.
What is the SMILES notation for 1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane?
The canonical SMILES for 1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane is C.C=S(=O)(CC)Nc1cccc(Cl)c1C(C)=O.
What is the InChIKey of 1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane?
The InChIKey is RZBIESVKDDXACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S.CH4/c1-4-16(3,15)13-10-7-5-6-9(12)11(10)8(2)14;/h5-7H,3-4H2,1-2H3,(H,13,15);1H4.
What are the key properties of 1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane?
1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane has a molecular weight of 275.80 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethanone;methane is sourced from PubChem (CID 160769033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).