2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile

C12H13ClN2S — CID 84634817

IUPAC2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile
SMILESCC1C(CC#N)Sc2cc(Cl)ccc2N1C
InChIInChI=1S/C12H13ClN2S/c1-8-11(5-6-14)16-12-7-9(13)3-4-10(12)15(8)2/h3-4,7-8,11H,5H2,1-2H3
InChIKeyPVQHGCHXCAQTAA-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.55
Rot. Bonds1

About 2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile

2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile (PubChem CID 84634817) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile
PubChem CID84634817
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile
SMILESCC1C(CC#N)Sc2cc(Cl)ccc2N1C
InChIInChI=1S/C12H13ClN2S/c1-8-11(5-6-14)16-12-7-9(13)3-4-10(12)15(8)2/h3-4,7-8,11H,5H2,1-2H3
InChIKeyPVQHGCHXCAQTAA-UHFFFAOYSA-N
XLogP3.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile?
The IUPAC name of 2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile (CID 84634817) is 2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile.
What is the SMILES notation for 2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile?
The canonical SMILES for 2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile is CC1C(CC#N)Sc2cc(Cl)ccc2N1C.
What is the InChIKey of 2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile?
The InChIKey is PVQHGCHXCAQTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-8-11(5-6-14)16-12-7-9(13)3-4-10(12)15(8)2/h3-4,7-8,11H,5H2,1-2H3.
What are the key properties of 2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile?
2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile has a molecular weight of 252.77 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile is sourced from PubChem (CID 84634817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).