(3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine

C12H15NS — CID 138967992

IUPAC(3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine
SMILESC=C(C)[C@H]1CSc2ccc(C)cc2N1
InChIInChI=1S/C12H15NS/c1-8(2)11-7-14-12-5-4-9(3)6-10(12)13-11/h4-6,11,13H,1,7H2,2-3H3/t11-/m1/s1
InChIKeySJPCXTWVIZRJBE-LLVKDONJSA-N
MW205.33 g/mol
LogP3.46
Rot. Bonds1

About (3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine

(3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 138967992) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is (3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name(3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID138967992
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name(3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine
SMILESC=C(C)[C@H]1CSc2ccc(C)cc2N1
InChIInChI=1S/C12H15NS/c1-8(2)11-7-14-12-5-4-9(3)6-10(12)13-11/h4-6,11,13H,1,7H2,2-3H3/t11-/m1/s1
InChIKeySJPCXTWVIZRJBE-LLVKDONJSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of (3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine (CID 138967992) is (3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for (3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for (3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine is C=C(C)[C@H]1CSc2ccc(C)cc2N1.
What is the InChIKey of (3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is SJPCXTWVIZRJBE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NS/c1-8(2)11-7-14-12-5-4-9(3)6-10(12)13-11/h4-6,11,13H,1,7H2,2-3H3/t11-/m1/s1.
What are the key properties of (3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
(3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 205.33 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 138967992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).