6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide

C9H15NO2S — CID 135143712

IUPAC6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide
SMILESC/C=C\C1=C(C)CCCNS1(=O)=O
InChIInChI=1S/C9H15NO2S/c1-3-5-9-8(2)6-4-7-10-13(9,11)12/h3,5,10H,4,6-7H2,1-2H3/b5-3-
InChIKeyMABGARBRMVJEDW-HYXAFXHYSA-N
MW201.29 g/mol
LogP1.55
Rot. Bonds1

About 6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide

6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide (PubChem CID 135143712) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide.

Molecular Properties

Compound Name6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide
PubChem CID135143712
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide
SMILESC/C=C\C1=C(C)CCCNS1(=O)=O
InChIInChI=1S/C9H15NO2S/c1-3-5-9-8(2)6-4-7-10-13(9,11)12/h3,5,10H,4,6-7H2,1-2H3/b5-3-
InChIKeyMABGARBRMVJEDW-HYXAFXHYSA-N
XLogP1.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide?
The IUPAC name of 6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide (CID 135143712) is 6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide.
What is the SMILES notation for 6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide?
The canonical SMILES for 6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide is C/C=C\C1=C(C)CCCNS1(=O)=O.
What is the InChIKey of 6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide?
The InChIKey is MABGARBRMVJEDW-HYXAFXHYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-3-5-9-8(2)6-4-7-10-13(9,11)12/h3,5,10H,4,6-7H2,1-2H3/b5-3-.
What are the key properties of 6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide?
6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide has a molecular weight of 201.29 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide is sourced from PubChem (CID 135143712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).