4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen

C11H17NOS — CID 143260148

IUPAC4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen
SMILESCC.O=C1CSC2=C(C=CCC=C2)N1.[H][H]
InChIInChI=1S/C9H9NOS.C2H6.H2/c11-9-6-12-8-5-3-1-2-4-7(8)10-9;1-2;/h2-5H,1,6H2,(H,10,11);1-2H3;1H
InChIKeyIUIKDGJYUVOWDO-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.85
Rot. Bonds

About 4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen

4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen (PubChem CID 143260148) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen
PubChem CID143260148
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen
SMILESCC.O=C1CSC2=C(C=CCC=C2)N1.[H][H]
InChIInChI=1S/C9H9NOS.C2H6.H2/c11-9-6-12-8-5-3-1-2-4-7(8)10-9;1-2;/h2-5H,1,6H2,(H,10,11);1-2H3;1H
InChIKeyIUIKDGJYUVOWDO-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen?
The IUPAC name of 4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen (CID 143260148) is 4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen.
What is the SMILES notation for 4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen?
The canonical SMILES for 4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen is CC.O=C1CSC2=C(C=CCC=C2)N1.[H][H].
What is the InChIKey of 4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen?
The InChIKey is IUIKDGJYUVOWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS.C2H6.H2/c11-9-6-12-8-5-3-1-2-4-7(8)10-9;1-2;/h2-5H,1,6H2,(H,10,11);1-2H3;1H.
What are the key properties of 4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen?
4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen has a molecular weight of 211.33 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydrocyclohepta[b][1,4]thiazin-3-one;ethane;molecular hydrogen is sourced from PubChem (CID 143260148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).