N-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate

C9H15NOS — CID 145188437

IUPACN-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate
SMILESC=CC1=C(N=C)C(C)CCS1.O
InChIInChI=1S/C9H13NS.H2O/c1-4-8-9(10-3)7(2)5-6-11-8;/h4,7H,1,3,5-6H2,2H3;1H2
InChIKeyQSYIYQSJJBPYNW-UHFFFAOYSA-N
MW185.29 g/mol
LogP2.03
Rot. Bonds2

About N-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate

N-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate (PubChem CID 145188437) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is N-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate.

Molecular Properties

Compound NameN-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate
PubChem CID145188437
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC NameN-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate
SMILESC=CC1=C(N=C)C(C)CCS1.O
InChIInChI=1S/C9H13NS.H2O/c1-4-8-9(10-3)7(2)5-6-11-8;/h4,7H,1,3,5-6H2,2H3;1H2
InChIKeyQSYIYQSJJBPYNW-UHFFFAOYSA-N
XLogP2.03
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-ethenyl-3-propan-2-yl-3,6-dihydro-2H-thiopyran-4-yl)methanimine
CID 145188254
N-(5-ethenyl-3-methyl-3,6-dihydro-2H-thiopyran-4-yl)methanimine
CID 145188480
N-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine
CID 167245828
N-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine
CID 145188438

Frequently Asked Questions

What is the IUPAC name of N-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate?
The IUPAC name of N-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate (CID 145188437) is N-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate.
What is the SMILES notation for N-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate?
The canonical SMILES for N-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate is C=CC1=C(N=C)C(C)CCS1.O.
What is the InChIKey of N-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate?
The InChIKey is QSYIYQSJJBPYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.H2O/c1-4-8-9(10-3)7(2)5-6-11-8;/h4,7H,1,3,5-6H2,2H3;1H2.
What are the key properties of N-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate?
N-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate has a molecular weight of 185.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethenyl-4-methyl-3,4-dihydro-2H-thiopyran-5-yl)methanimine;hydrate is sourced from PubChem (CID 145188437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).