4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine

C8H12S2 — CID 559143

IUPAC4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine
SMILESC=C(C)C1SC=CC(C)S1
InChIInChI=1S/C8H12S2/c1-6(2)8-9-5-4-7(3)10-8/h4-5,7-8H,1H2,2-3H3
InChIKeyNSPNUYVPTYGSOQ-UHFFFAOYSA-N
MW172.32 g/mol
LogP3.27
Rot. Bonds1

About 4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine

4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine (PubChem CID 559143) has the molecular formula C8H12S2 and a molecular weight of 172.32 g/mol. Its IUPAC name is 4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine.

Molecular Properties

Compound Name4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine
PubChem CID559143
Molecular FormulaC8H12S2
Molecular Weight172.32 g/mol
Exact Mass172.04
IUPAC Name4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine
SMILESC=C(C)C1SC=CC(C)S1
InChIInChI=1S/C8H12S2/c1-6(2)8-9-5-4-7(3)10-8/h4-5,7-8H,1H2,2-3H3
InChIKeyNSPNUYVPTYGSOQ-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine?
The IUPAC name of 4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine (CID 559143) is 4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine.
What is the SMILES notation for 4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine?
The canonical SMILES for 4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine is C=C(C)C1SC=CC(C)S1.
What is the InChIKey of 4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine?
The InChIKey is NSPNUYVPTYGSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S2/c1-6(2)8-9-5-4-7(3)10-8/h4-5,7-8H,1H2,2-3H3.
What are the key properties of 4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine?
4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine has a molecular weight of 172.32 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine is sourced from PubChem (CID 559143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).