1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione

C8H12S2 — CID 134988706

IUPAC1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione
SMILESCC(=S)C1CC=C(C)SC1
InChIInChI=1S/C8H12S2/c1-6-3-4-8(5-10-6)7(2)9/h3,8H,4-5H2,1-2H3
InChIKeyVHYAJBGFRDBKJQ-UHFFFAOYSA-N
MW172.32 g/mol
LogP3.03
Rot. Bonds1

About 1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione

1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione (PubChem CID 134988706) has the molecular formula C8H12S2 and a molecular weight of 172.32 g/mol. Its IUPAC name is 1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione.

Molecular Properties

Compound Name1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione
PubChem CID134988706
Molecular FormulaC8H12S2
Molecular Weight172.32 g/mol
Exact Mass172.04
IUPAC Name1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione
SMILESCC(=S)C1CC=C(C)SC1
InChIInChI=1S/C8H12S2/c1-6-3-4-8(5-10-6)7(2)9/h3,8H,4-5H2,1-2H3
InChIKeyVHYAJBGFRDBKJQ-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione?
The IUPAC name of 1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione (CID 134988706) is 1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione.
What is the SMILES notation for 1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione?
The canonical SMILES for 1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione is CC(=S)C1CC=C(C)SC1.
What is the InChIKey of 1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione?
The InChIKey is VHYAJBGFRDBKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S2/c1-6-3-4-8(5-10-6)7(2)9/h3,8H,4-5H2,1-2H3.
What are the key properties of 1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione?
1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione has a molecular weight of 172.32 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-3,4-dihydro-2H-thiopyran-3-yl)ethanethione is sourced from PubChem (CID 134988706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).