3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol

C14H21NOS — CID 84634423

IUPAC3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
SMILESCC(C)c1ccc2c(c1)SCC(CCCO)N2
InChIInChI=1S/C14H21NOS/c1-10(2)11-5-6-13-14(8-11)17-9-12(15-13)4-3-7-16/h5-6,8,10,12,15-16H,3-4,7,9H2,1-2H3
InChIKeyCXFGKERMGCQFRB-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.47
Rot. Bonds4

About 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol

3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol (PubChem CID 84634423) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
PubChem CID84634423
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
SMILESCC(C)c1ccc2c(c1)SCC(CCCO)N2
InChIInChI=1S/C14H21NOS/c1-10(2)11-5-6-13-14(8-11)17-9-12(15-13)4-3-7-16/h5-6,8,10,12,15-16H,3-4,7,9H2,1-2H3
InChIKeyCXFGKERMGCQFRB-UHFFFAOYSA-N
XLogP3.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol?
The IUPAC name of 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol (CID 84634423) is 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol.
What is the SMILES notation for 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol?
The canonical SMILES for 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol is CC(C)c1ccc2c(c1)SCC(CCCO)N2.
What is the InChIKey of 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol?
The InChIKey is CXFGKERMGCQFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10(2)11-5-6-13-14(8-11)17-9-12(15-13)4-3-7-16/h5-6,8,10,12,15-16H,3-4,7,9H2,1-2H3.
What are the key properties of 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol?
3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol has a molecular weight of 251.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol is sourced from PubChem (CID 84634423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).