6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione

C18H16ClNOS — CID 10449284

IUPAC6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione
SMILESC=CCC1(C)OC(=S)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIInChI=1S/C18H16ClNOS/c1-3-9-18(2)15-11-13(12-5-4-6-14(19)10-12)7-8-16(15)20-17(22)21-18/h3-8,10-11H,1,9H2,2H3,(H,20,22)
InChIKeyUXICZAAUDQWRQA-UHFFFAOYSA-N
MW329.85 g/mol
LogP5.53
Rot. Bonds3

About 6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione

6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione (PubChem CID 10449284) has the molecular formula C18H16ClNOS and a molecular weight of 329.85 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione
PubChem CID10449284
Molecular FormulaC18H16ClNOS
Molecular Weight329.85 g/mol
Exact Mass329.06
IUPAC Name6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione
SMILESC=CCC1(C)OC(=S)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIInChI=1S/C18H16ClNOS/c1-3-9-18(2)15-11-13(12-5-4-6-14(19)10-12)7-8-16(15)20-17(22)21-18/h3-8,10-11H,1,9H2,2H3,(H,20,22)
InChIKeyUXICZAAUDQWRQA-UHFFFAOYSA-N
XLogP5.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.85
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Etifoxine
CID 135413553
3-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-benzonitrile
CID 9839078
3-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-5-fluorobenzonitrile
CID 9904865
6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
CID 10087446
6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
CID 10379313
Etifoxine hydrochloride
CID 135413552
6-(4-Chlorophenyl)-4,4-dimethyl-1H-benzo[D][1,3]oxazin-2(4H)-one
CID 9795931
6-(3-Chlorophenyl)-4,4-dimethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-thione
CID 9796472
6-(3-Chloro-5-fluorophenyl)-4,4-dimethyl-1H-benzo[D][1,3]oxazin-2(4H)-one
CID 9839495
6-(3-Chloro-phenyl)-2,2,4,4-tetramethyl-1,4-dihydro-2H-benzo[d][1,3]oxazine
CID 9851926
6-(2-Chlorophenyl)-4,4-dimethyl-1H-benzo[D][1,3]oxazin-2(4H)-one
CID 9860721
6-(3-Chlorophenyl)-4,4-dimethyl-1H-benzo[D][1,3]oxazin-2(4H)-one
CID 9882391

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione?
The IUPAC name of 6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione (CID 10449284) is 6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione.
What is the SMILES notation for 6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione?
The canonical SMILES for 6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione is C=CCC1(C)OC(=S)Nc2ccc(-c3cccc(Cl)c3)cc21.
What is the InChIKey of 6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione?
The InChIKey is UXICZAAUDQWRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS/c1-3-9-18(2)15-11-13(12-5-4-6-14(19)10-12)7-8-16(15)20-17(22)21-18/h3-8,10-11H,1,9H2,2H3,(H,20,22).
What are the key properties of 6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione?
6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione has a molecular weight of 329.85 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione is sourced from PubChem (CID 10449284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).