(7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol

C9H17NO3S — CID 11499525

IUPAC(7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol
SMILESC[C@@]12CSCCN1C[C@H](O)[C@@H](O)[C@H]2O
InChIInChI=1S/C9H17NO3S/c1-9-5-14-3-2-10(9)4-6(11)7(12)8(9)13/h6-8,11-13H,2-5H2,1H3/t6-,7+,8+,9-/m0/s1
InChIKeyPDFQPIWPEIIIGW-KDXUFGMBSA-N
MW219.31 g/mol
LogP-1.11
Rot. Bonds

About (7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol

(7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol (PubChem CID 11499525) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is (7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol.

Molecular Properties

Compound Name(7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol
PubChem CID11499525
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name(7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol
SMILESC[C@@]12CSCCN1C[C@H](O)[C@@H](O)[C@H]2O
InChIInChI=1S/C9H17NO3S/c1-9-5-14-3-2-10(9)4-6(11)7(12)8(9)13/h6-8,11-13H,2-5H2,1H3/t6-,7+,8+,9-/m0/s1
InChIKeyPDFQPIWPEIIIGW-KDXUFGMBSA-N
XLogP-1.11
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol?
The IUPAC name of (7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol (CID 11499525) is (7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol.
What is the SMILES notation for (7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol?
The canonical SMILES for (7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol is C[C@@]12CSCCN1C[C@H](O)[C@@H](O)[C@H]2O.
What is the InChIKey of (7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol?
The InChIKey is PDFQPIWPEIIIGW-KDXUFGMBSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-9-5-14-3-2-10(9)4-6(11)7(12)8(9)13/h6-8,11-13H,2-5H2,1H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of (7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol?
(7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol has a molecular weight of 219.31 g/mol, XLogP of -1.11, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,9aR)-9a-methyl-3,4,6,7,8,9-hexahydro-1H-pyrido[2,1-c][1,4]thiazine-7,8,9-triol is sourced from PubChem (CID 11499525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).