ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine

C12H19NS — CID 143533132

IUPACethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine
SMILESCC.CC1C=CC2=C(C=N1)CCSC2
InChIInChI=1S/C10H13NS.C2H6/c1-8-2-3-10-7-12-5-4-9(10)6-11-8;1-2/h2-3,6,8H,4-5,7H2,1H3;1-2H3
InChIKeyLOGRUOXVMLORCH-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.48
Rot. Bonds

About ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine

ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine (PubChem CID 143533132) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine.

Molecular Properties

Compound Nameethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine
PubChem CID143533132
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Nameethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine
SMILESCC.CC1C=CC2=C(C=N1)CCSC2
InChIInChI=1S/C10H13NS.C2H6/c1-8-2-3-10-7-12-5-4-9(10)6-11-8;1-2/h2-3,6,8H,4-5,7H2,1H3;1-2H3
InChIKeyLOGRUOXVMLORCH-UHFFFAOYSA-N
XLogP3.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine
CID 123342814
2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methylbut-2-en-1-imine
CID 124030985
3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-3,6-dihydro-2H-1,4-thiazine
CID 137427588
(6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine
CID 139572395
ethane;3-[(Z)-1-ethenylsulfanylprop-1-enyl]-2H-pyrrole
CID 143157875
ethane;3-[(Z)-1-ethylsulfanylprop-1-enyl]-2H-pyrrole
CID 143157915
3,3-dimethyl-8,9-dihydro-6H-thiopyrano[4,3-b]azepine
CID 143533183
ethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole
CID 145390718
8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine
CID 146321672
4-methyl-2-(6-methyl-2H-azepin-4-yl)-4,5-dihydro-1,3-thiazole
CID 146351611

Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine?
The IUPAC name of ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine (CID 143533132) is ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine.
What is the SMILES notation for ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine?
The canonical SMILES for ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine is CC.CC1C=CC2=C(C=N1)CCSC2.
What is the InChIKey of ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine?
The InChIKey is LOGRUOXVMLORCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS.C2H6/c1-8-2-3-10-7-12-5-4-9(10)6-11-8;1-2/h2-3,6,8H,4-5,7H2,1H3;1-2H3.
What are the key properties of ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine?
ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine has a molecular weight of 209.36 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine is sourced from PubChem (CID 143533132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).