6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine

C9H8ClNOS — CID 14062634

IUPAC6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine
SMILESCSC1=Nc2cc(Cl)ccc2OC1
InChIInChI=1S/C9H8ClNOS/c1-13-9-5-12-8-3-2-6(10)4-7(8)11-9/h2-4H,5H2,1H3
InChIKeyLZLVHGCQLRWIFC-UHFFFAOYSA-N
MW213.69 g/mol
LogP3.13
Rot. Bonds

About 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine

6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine (PubChem CID 14062634) has the molecular formula C9H8ClNOS and a molecular weight of 213.69 g/mol. Its IUPAC name is 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine
PubChem CID14062634
Molecular FormulaC9H8ClNOS
Molecular Weight213.69 g/mol
Exact Mass213.00
IUPAC Name6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine
SMILESCSC1=Nc2cc(Cl)ccc2OC1
InChIInChI=1S/C9H8ClNOS/c1-13-9-5-12-8-3-2-6(10)4-7(8)11-9/h2-4H,5H2,1H3
InChIKeyLZLVHGCQLRWIFC-UHFFFAOYSA-N
XLogP3.13
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine
CID 70094399
5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine
CID 67793318
6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine
CID 82363804
7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine
CID 14978120
(2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine
CID 70248316
7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
CID 12947075
3-(4-fluorophenyl)-6-methyl-2H-1,4-benzoxazine
CID 1489660
1-(6-chloro-2H-chromen-3-yl)-N-methylmethanamine;hydrochloride
CID 115616011
7-chloro-3-methyl-2H-chromene
CID 20759998
3-chloro-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene
CID 145012469
25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene
CID 102163292
3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol
CID 118129528

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine?
The IUPAC name of 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine (CID 14062634) is 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine?
The canonical SMILES for 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine is CSC1=Nc2cc(Cl)ccc2OC1.
What is the InChIKey of 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine?
The InChIKey is LZLVHGCQLRWIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNOS/c1-13-9-5-12-8-3-2-6(10)4-7(8)11-9/h2-4H,5H2,1H3.
What are the key properties of 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine?
6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine has a molecular weight of 213.69 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine is sourced from PubChem (CID 14062634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).