(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol

C15H21NOS — CID 14195132

IUPAC(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol
SMILESCCCN1CCS[C@@H]2c3cccc(O)c3CC[C@H]21
InChIInChI=1S/C15H21NOS/c1-2-8-16-9-10-18-15-12-4-3-5-14(17)11(12)6-7-13(15)16/h3-5,13,15,17H,2,6-10H2,1H3/t13-,15-/m1/s1
InChIKeyJWFGWJVDKLSYIE-UKRRQHHQSA-N
MW263.41 g/mol
LogP3.21
Rot. Bonds2

About (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol

(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol (PubChem CID 14195132) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol.

Molecular Properties

Compound Name(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol
PubChem CID14195132
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol
SMILESCCCN1CCS[C@@H]2c3cccc(O)c3CC[C@H]21
InChIInChI=1S/C15H21NOS/c1-2-8-16-9-10-18-15-12-4-3-5-14(17)11(12)6-7-13(15)16/h3-5,13,15,17H,2,6-10H2,1H3/t13-,15-/m1/s1
InChIKeyJWFGWJVDKLSYIE-UKRRQHHQSA-N
XLogP3.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol?
The IUPAC name of (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol (CID 14195132) is (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol.
What is the SMILES notation for (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol?
The canonical SMILES for (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol is CCCN1CCS[C@@H]2c3cccc(O)c3CC[C@H]21.
What is the InChIKey of (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol?
The InChIKey is JWFGWJVDKLSYIE-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H21NOS/c1-2-8-16-9-10-18-15-12-4-3-5-14(17)11(12)6-7-13(15)16/h3-5,13,15,17H,2,6-10H2,1H3/t13-,15-/m1/s1.
What are the key properties of (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol?
(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol has a molecular weight of 263.41 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol is sourced from PubChem (CID 14195132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).