(4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol

C11H16ClNO4S2 — CID 18654596

IUPAC(4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESCOCCCCN1C[C@@H](O)c2cc(Cl)sc2S1(=O)=O
InChIInChI=1S/C11H16ClNO4S2/c1-17-5-3-2-4-13-7-9(14)8-6-10(12)18-11(8)19(13,15)16/h6,9,14H,2-5,7H2,1H3/t9-/m1/s1
InChIKeyRAIDSAPMXHTTBA-SECBINFHSA-N
MW325.84 g/mol
LogP1.87
Rot. Bonds5

About (4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol

(4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol (PubChem CID 18654596) has the molecular formula C11H16ClNO4S2 and a molecular weight of 325.84 g/mol. Its IUPAC name is (4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol.

Molecular Properties

Compound Name(4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
PubChem CID18654596
Molecular FormulaC11H16ClNO4S2
Molecular Weight325.84 g/mol
Exact Mass325.02
IUPAC Name(4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESCOCCCCN1C[C@@H](O)c2cc(Cl)sc2S1(=O)=O
InChIInChI=1S/C11H16ClNO4S2/c1-17-5-3-2-4-13-7-9(14)8-6-10(12)18-11(8)19(13,15)16/h6,9,14H,2-5,7H2,1H3/t9-/m1/s1
InChIKeyRAIDSAPMXHTTBA-SECBINFHSA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The IUPAC name of (4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol (CID 18654596) is (4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol.
What is the SMILES notation for (4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The canonical SMILES for (4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol is COCCCCN1C[C@@H](O)c2cc(Cl)sc2S1(=O)=O.
What is the InChIKey of (4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The InChIKey is RAIDSAPMXHTTBA-SECBINFHSA-N. The full InChI is InChI=1S/C11H16ClNO4S2/c1-17-5-3-2-4-13-7-9(14)8-6-10(12)18-11(8)19(13,15)16/h6,9,14H,2-5,7H2,1H3/t9-/m1/s1.
What are the key properties of (4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
(4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol has a molecular weight of 325.84 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol is sourced from PubChem (CID 18654596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).