(5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol

C11H20N2O4S — CID 137348464

IUPAC(5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
SMILESCCCC/N=C1\SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)N12
InChIInChI=1S/C11H20N2O4S/c1-2-3-4-12-11-13-6(5-18-11)7(14)8(15)9(16)10(13)17/h6-10,14-17H,2-5H2,1H3/b12-11-/t6-,7+,8+,9-,10+/m1/s1
InChIKeyFDVLRIHIZWQYRM-MTAYDJAMSA-N
MW276.36 g/mol
LogP-1.03
Rot. Bonds3

About (5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol

(5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol (PubChem CID 137348464) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is (5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol.

Molecular Properties

Compound Name(5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
PubChem CID137348464
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name(5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
SMILESCCCC/N=C1\SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)N12
InChIInChI=1S/C11H20N2O4S/c1-2-3-4-12-11-13-6(5-18-11)7(14)8(15)9(16)10(13)17/h6-10,14-17H,2-5H2,1H3/b12-11-/t6-,7+,8+,9-,10+/m1/s1
InChIKeyFDVLRIHIZWQYRM-MTAYDJAMSA-N
XLogP-1.03
TPSA96.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol?
The IUPAC name of (5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol (CID 137348464) is (5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol.
What is the SMILES notation for (5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol?
The canonical SMILES for (5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol is CCCC/N=C1\SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)N12.
What is the InChIKey of (5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol?
The InChIKey is FDVLRIHIZWQYRM-MTAYDJAMSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-2-3-4-12-11-13-6(5-18-11)7(14)8(15)9(16)10(13)17/h6-10,14-17H,2-5H2,1H3/b12-11-/t6-,7+,8+,9-,10+/m1/s1.
What are the key properties of (5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol?
(5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol has a molecular weight of 276.36 g/mol, XLogP of -1.03, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol is sourced from PubChem (CID 137348464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).