4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one

C18H16ClNO2S — CID 11336918

IUPAC4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one
SMILESC=CCSC1(c2ccc(Cl)cc2)OC(=O)Nc2ccc(C)cc21
InChIInChI=1S/C18H16ClNO2S/c1-3-10-23-18(13-5-7-14(19)8-6-13)15-11-12(2)4-9-16(15)20-17(21)22-18/h3-9,11H,1,10H2,2H3,(H,20,21)
InChIKeyBIUCGEAABKHUGS-UHFFFAOYSA-N
MW345.85 g/mol
LogP5.33
Rot. Bonds4

About 4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one

4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one (PubChem CID 11336918) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one
PubChem CID11336918
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC Name4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one
SMILESC=CCSC1(c2ccc(Cl)cc2)OC(=O)Nc2ccc(C)cc21
InChIInChI=1S/C18H16ClNO2S/c1-3-10-23-18(13-5-7-14(19)8-6-13)15-11-12(2)4-9-16(15)20-17(21)22-18/h3-9,11H,1,10H2,2H3,(H,20,21)
InChIKeyBIUCGEAABKHUGS-UHFFFAOYSA-N
XLogP5.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.85
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-6-methyl-4-prop-2-enoxy-1H-3,1-benzoxazin-2-one
CID 11427483
4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one
CID 54404435
(5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70224871
6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 13260557
4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 162585614
(4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 127036007
7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one
CID 161404840
5-methyl-2-prop-2-enylsulfanylaniline
CID 43302273
3-(4-chlorophenyl)-3-ethyl-5-methoxy-1H-indol-2-one
CID 126473327
4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one
CID 13260559
1-chloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene
CID 145005105
(3S)-1',1'-dichloro-5-methylspiro[1H-indole-3,2'-cyclopropane]-2-one
CID 175639660

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of 4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one (CID 11336918) is 4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one is C=CCSC1(c2ccc(Cl)cc2)OC(=O)Nc2ccc(C)cc21.
What is the InChIKey of 4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one?
The InChIKey is BIUCGEAABKHUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c1-3-10-23-18(13-5-7-14(19)8-6-13)15-11-12(2)4-9-16(15)20-17(21)22-18/h3-9,11H,1,10H2,2H3,(H,20,21).
What are the key properties of 4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one?
4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one has a molecular weight of 345.85 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-methyl-4-prop-2-enylsulfanyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 11336918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).