6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide

C13H21NO2S — CID 135136567

IUPAC6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide
SMILESCC/C(C)=C/C=C\C1=C(C)CCCNS1(=O)=O
InChIInChI=1S/C13H21NO2S/c1-4-11(2)7-5-9-13-12(3)8-6-10-14-17(13,15)16/h5,7,9,14H,4,6,8,10H2,1-3H3/b9-5-,11-7+
InChIKeyIWVBLOHDDSPLRK-KGAZIEBHSA-N
MW255.38 g/mol
LogP2.89
Rot. Bonds3

About 6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide

6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide (PubChem CID 135136567) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide.

Molecular Properties

Compound Name6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide
PubChem CID135136567
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide
SMILESCC/C(C)=C/C=C\C1=C(C)CCCNS1(=O)=O
InChIInChI=1S/C13H21NO2S/c1-4-11(2)7-5-9-13-12(3)8-6-10-14-17(13,15)16/h5,7,9,14H,4,6,8,10H2,1-3H3/b9-5-,11-7+
InChIKeyIWVBLOHDDSPLRK-KGAZIEBHSA-N
XLogP2.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide?
The IUPAC name of 6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide (CID 135136567) is 6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide.
What is the SMILES notation for 6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide?
The canonical SMILES for 6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide is CC/C(C)=C/C=C\C1=C(C)CCCNS1(=O)=O.
What is the InChIKey of 6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide?
The InChIKey is IWVBLOHDDSPLRK-KGAZIEBHSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-11(2)7-5-9-13-12(3)8-6-10-14-17(13,15)16/h5,7,9,14H,4,6,8,10H2,1-3H3/b9-5-,11-7+.
What are the key properties of 6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide?
6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide has a molecular weight of 255.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[(1Z,3E)-4-methylhexa-1,3-dienyl]-2,3,4,5-tetrahydrothiazepine 1,1-dioxide is sourced from PubChem (CID 135136567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).