7-ethoxy-4H-1,4-benzothiazine-3-thione

C10H11NOS2 — CID 2983749

IUPAC7-ethoxy-4H-1,4-benzothiazine-3-thione
SMILESCCOc1ccc2c(c1)SCC(=S)N2
InChIInChI=1S/C10H11NOS2/c1-2-12-7-3-4-8-9(5-7)14-6-10(13)11-8/h3-5H,2,6H2,1H3,(H,11,13)
InChIKeyMKZRRJSJDIULHF-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.93
Rot. Bonds2

About 7-ethoxy-4H-1,4-benzothiazine-3-thione

7-ethoxy-4H-1,4-benzothiazine-3-thione (PubChem CID 2983749) has the molecular formula C10H11NOS2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 7-ethoxy-4H-1,4-benzothiazine-3-thione.

Molecular Properties

Compound Name7-ethoxy-4H-1,4-benzothiazine-3-thione
PubChem CID2983749
Molecular FormulaC10H11NOS2
Molecular Weight225.34 g/mol
Exact Mass225.03
IUPAC Name7-ethoxy-4H-1,4-benzothiazine-3-thione
SMILESCCOc1ccc2c(c1)SCC(=S)N2
InChIInChI=1S/C10H11NOS2/c1-2-12-7-3-4-8-9(5-7)14-6-10(13)11-8/h3-5H,2,6H2,1H3,(H,11,13)
InChIKeyMKZRRJSJDIULHF-UHFFFAOYSA-N
XLogP2.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Ethoxy-2-mercaptobenzothiazole
CID 719344
3-Methoxy-10H-phenothiazine
CID 74491
3,7-Dimethoxy-10H-phenothiazine
CID 621196
7-Methoxy-1,4-benzothiazin-3(4H)-one
CID 403666
6-Methoxybenzo[d]thiazole-2(3H)-thione
CID 11401345
2-[(2-aminophenyl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 972877
7-methoxy-4-methyl-2H-1,4-benzothiazin-3(4H)-one
CID 838871
(2Z)-7-ethoxy-2-(thiophen-2-ylmethylidene)-4H-1,4-benzothiazin-3-one
CID 2098889
7-phenylmethoxy-4H-1,4-benzothiazin-3-one
CID 45257678
N,N-dimethyl-2-(10H-phenothiazin-3-yloxy)ethanamine;hydrochloride
CID 45262846
N,N-dimethyl-3-(10H-phenothiazin-3-yloxy)propan-1-amine;hydrochloride
CID 45262886
7-(cyclohexylmethoxy)-4H-1,4-benzothiazin-3-one
CID 168276947

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-4H-1,4-benzothiazine-3-thione?
The IUPAC name of 7-ethoxy-4H-1,4-benzothiazine-3-thione (CID 2983749) is 7-ethoxy-4H-1,4-benzothiazine-3-thione.
What is the SMILES notation for 7-ethoxy-4H-1,4-benzothiazine-3-thione?
The canonical SMILES for 7-ethoxy-4H-1,4-benzothiazine-3-thione is CCOc1ccc2c(c1)SCC(=S)N2.
What is the InChIKey of 7-ethoxy-4H-1,4-benzothiazine-3-thione?
The InChIKey is MKZRRJSJDIULHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS2/c1-2-12-7-3-4-8-9(5-7)14-6-10(13)11-8/h3-5H,2,6H2,1H3,(H,11,13).
What are the key properties of 7-ethoxy-4H-1,4-benzothiazine-3-thione?
7-ethoxy-4H-1,4-benzothiazine-3-thione has a molecular weight of 225.34 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-4H-1,4-benzothiazine-3-thione is sourced from PubChem (CID 2983749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).