2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol

C13H19NOS — CID 116999090

IUPAC2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol
SMILESCCC(CO)Cc1ccc2c(c1)SCCN2
InChIInChI=1S/C13H19NOS/c1-2-10(9-15)7-11-3-4-12-13(8-11)16-6-5-14-12/h3-4,8,10,14-15H,2,5-7,9H2,1H3
InChIKeyFDVOPLTUEQDHQI-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.77
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol

2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol (PubChem CID 116999090) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol
PubChem CID116999090
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol
SMILESCCC(CO)Cc1ccc2c(c1)SCCN2
InChIInChI=1S/C13H19NOS/c1-2-10(9-15)7-11-3-4-12-13(8-11)16-6-5-14-12/h3-4,8,10,14-15H,2,5-7,9H2,1H3
InChIKeyFDVOPLTUEQDHQI-UHFFFAOYSA-N
XLogP2.77
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid
CID 116998953
2-amino-3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propan-1-ol
CID 116999271
2-amino-2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)ethanol
CID 116998988
1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclopropan-1-amine
CID 116999100
[3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol
CID 116999086
1-[1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclopropyl]-N-methylmethanamine
CID 116999077
6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 116930804
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol
CID 116930737
2-[(4-chlorophenyl)methyl]butan-1-ol
CID 50898989
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol
CID 116998259
2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid
CID 116998950
5-[2-(hydroxymethyl)butyl]-1-methyl-3H-indol-2-one
CID 116930762

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol?
The IUPAC name of 2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol (CID 116999090) is 2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol?
The canonical SMILES for 2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol is CCC(CO)Cc1ccc2c(c1)SCCN2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol?
The InChIKey is FDVOPLTUEQDHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-10(9-15)7-11-3-4-12-13(8-11)16-6-5-14-12/h3-4,8,10,14-15H,2,5-7,9H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol?
2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol has a molecular weight of 237.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol is sourced from PubChem (CID 116999090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).