2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride

C12H12ClNO2S2 — CID 84615998

IUPAC2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride
SMILESC#CCN1CC(C)Sc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C12H12ClNO2S2/c1-3-6-14-8-9(2)17-12-5-4-10(7-11(12)14)18(13,15)16/h1,4-5,7,9H,6,8H2,2H3
InChIKeyNWKUWXZCPRJPKN-UHFFFAOYSA-N
MW301.82 g/mol
LogP2.55
Rot. Bonds2

About 2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride

2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride (PubChem CID 84615998) has the molecular formula C12H12ClNO2S2 and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride.

Molecular Properties

Compound Name2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride
PubChem CID84615998
Molecular FormulaC12H12ClNO2S2
Molecular Weight301.82 g/mol
Exact Mass301.00
IUPAC Name2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride
SMILESC#CCN1CC(C)Sc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C12H12ClNO2S2/c1-3-6-14-8-9(2)17-12-5-4-10(7-11(12)14)18(13,15)16/h1,4-5,7,9H,6,8H2,2H3
InChIKeyNWKUWXZCPRJPKN-UHFFFAOYSA-N
XLogP2.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride?
The IUPAC name of 2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride (CID 84615998) is 2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride.
What is the SMILES notation for 2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride?
The canonical SMILES for 2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride is C#CCN1CC(C)Sc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride?
The InChIKey is NWKUWXZCPRJPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S2/c1-3-6-14-8-9(2)17-12-5-4-10(7-11(12)14)18(13,15)16/h1,4-5,7,9H,6,8H2,2H3.
What are the key properties of 2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride?
2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride has a molecular weight of 301.82 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzothiazine-6-sulfonyl chloride is sourced from PubChem (CID 84615998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).