3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine

C10H15NS — CID 137427588

IUPAC3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine
SMILESC=C(C)/C=C\C1SCC=NC1C
InChIInChI=1S/C10H15NS/c1-8(2)4-5-10-9(3)11-6-7-12-10/h4-6,9-10H,1,7H2,2-3H3/b5-4-
InChIKeyIWOVNGMGJJYUPC-PLNGDYQASA-N
MW181.30 g/mol
LogP2.69
Rot. Bonds2

About 3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine

3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine (PubChem CID 137427588) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine.

Molecular Properties

Compound Name3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine
PubChem CID137427588
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine
SMILESC=C(C)/C=C\C1SCC=NC1C
InChIInChI=1S/C10H15NS/c1-8(2)4-5-10-9(3)11-6-7-12-10/h4-6,9-10H,1,7H2,2-3H3/b5-4-
InChIKeyIWOVNGMGJJYUPC-PLNGDYQASA-N
XLogP2.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
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 3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine?
The IUPAC name of 3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine (CID 137427588) is 3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine.
What is the SMILES notation for 3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine?
The canonical SMILES for 3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine is C=C(C)/C=C\C1SCC=NC1C.
What is the InChIKey of 3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine?
The InChIKey is IWOVNGMGJJYUPC-PLNGDYQASA-N. The full InChI is InChI=1S/C10H15NS/c1-8(2)4-5-10-9(3)11-6-7-12-10/h4-6,9-10H,1,7H2,2-3H3/b5-4-.
What are the key properties of 3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine?
3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine has a molecular weight of 181.30 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine is sourced from PubChem (CID 137427588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).