4-methyl-2-[(E)-prop-1-enyl]-4H-1,3-dithiine

C8H12S2 — CID 5367950

IUPAC4-methyl-2-[(E)-prop-1-enyl]-4H-1,3-dithiine
SMILESC/C=C/C1SC=CC(C)S1
InChIInChI=1S/C8H12S2/c1-3-4-8-9-6-5-7(2)10-8/h3-8H,1-2H3/b4-3+
InChIKeyALDAFTNRTWJFQH-ONEGZZNKSA-N
MW172.32 g/mol
LogP3.27
Rot. Bonds1

About 4-methyl-2-[(E)-prop-1-enyl]-4H-1,3-dithiine

4-methyl-2-[(E)-prop-1-enyl]-4H-1,3-dithiine (PubChem CID 5367950) has the molecular formula C8H12S2 and a molecular weight of 172.32 g/mol. Its IUPAC name is 4-methyl-2-[(E)-prop-1-enyl]-4H-1,3-dithiine.

Molecular Properties

Compound Name4-methyl-2-[(E)-prop-1-enyl]-4H-1,3-dithiine
PubChem CID5367950
Molecular FormulaC8H12S2
Molecular Weight172.32 g/mol
Exact Mass172.04
IUPAC Name4-methyl-2-[(E)-prop-1-enyl]-4H-1,3-dithiine
SMILESC/C=C/C1SC=CC(C)S1
InChIInChI=1S/C8H12S2/c1-3-4-8-9-6-5-7(2)10-8/h3-8H,1-2H3/b4-3+
InChIKeyALDAFTNRTWJFQH-ONEGZZNKSA-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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Related Compounds

5-Methyl-4,6-dithia-1,8-nonadiene
CID 525495
1-(4-Methyl-4H-[1,3]dithiin-2-yl)-propane-2-thiol
CID 91750626
1,1-Bisethylthio-2-butene
CID 129803690
(E)-1,1-bis(ethylsulfanyl)hex-2-ene
CID 11735866
4-[(E)-but-2-enyl]sulfanyl-4-methylsulfanylpent-1-ene
CID 12401991
4-[(E)-but-2-enyl]sulfanyl-4-methylsulfanylhex-1-ene
CID 12401994
2-Methyl-2-prop-2-enyl-1,3-dithiane
CID 12524549
6-Methyl-6-methylsulfanyl-2,5-dihydrothiopyran
CID 12669522
4-Vinyl-4H-1,3-dithiin
CID 91753515
4-Methyl-2-propenyl-1,3-dithiacyclohex-5-ene
CID 559143
4-methyl-2-prop-2-enyl-4H-1,3-dithiine
CID 101928445
3-But-3-en-2-ylsulfanylbut-1-ene
CID 12696691

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(E)-prop-1-enyl]-4H-1,3-dithiine?
The IUPAC name of 4-methyl-2-[(E)-prop-1-enyl]-4H-1,3-dithiine (CID 5367950) is 4-methyl-2-[(E)-prop-1-enyl]-4H-1,3-dithiine.
What is the SMILES notation for 4-methyl-2-[(E)-prop-1-enyl]-4H-1,3-dithiine?
The canonical SMILES for 4-methyl-2-[(E)-prop-1-enyl]-4H-1,3-dithiine is C/C=C/C1SC=CC(C)S1.
What is the InChIKey of 4-methyl-2-[(E)-prop-1-enyl]-4H-1,3-dithiine?
The InChIKey is ALDAFTNRTWJFQH-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12S2/c1-3-4-8-9-6-5-7(2)10-8/h3-8H,1-2H3/b4-3+.
What are the key properties of 4-methyl-2-[(E)-prop-1-enyl]-4H-1,3-dithiine?
4-methyl-2-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-4H-1,3-dithiine is sourced from PubChem (CID 5367950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).