2,2-dimethyl-5-methylidene-1,3-dithiane

C7H12S2 — CID 18380106

IUPAC2,2-dimethyl-5-methylidene-1,3-dithiane
SMILESC=C1CSC(C)(C)SC1
InChIInChI=1S/C7H12S2/c1-6-4-8-7(2,3)9-5-6/h1,4-5H2,2-3H3
InChIKeyUWOPFTMXZDSRGV-UHFFFAOYSA-N
MW160.31 g/mol
LogP2.76
Rot. Bonds

About 2,2-dimethyl-5-methylidene-1,3-dithiane

2,2-dimethyl-5-methylidene-1,3-dithiane (PubChem CID 18380106) has the molecular formula C7H12S2 and a molecular weight of 160.31 g/mol. Its IUPAC name is 2,2-dimethyl-5-methylidene-1,3-dithiane.

Molecular Properties

Compound Name2,2-dimethyl-5-methylidene-1,3-dithiane
PubChem CID18380106
Molecular FormulaC7H12S2
Molecular Weight160.31 g/mol
Exact Mass160.04
IUPAC Name2,2-dimethyl-5-methylidene-1,3-dithiane
SMILESC=C1CSC(C)(C)SC1
InChIInChI=1S/C7H12S2/c1-6-4-8-7(2,3)9-5-6/h1,4-5H2,2-3H3
InChIKeyUWOPFTMXZDSRGV-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.31
LogP ≤ 52.76
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 2,2-dimethyl-5-methylidene-1,3-dithiane?
The IUPAC name of 2,2-dimethyl-5-methylidene-1,3-dithiane (CID 18380106) is 2,2-dimethyl-5-methylidene-1,3-dithiane.
What is the SMILES notation for 2,2-dimethyl-5-methylidene-1,3-dithiane?
The canonical SMILES for 2,2-dimethyl-5-methylidene-1,3-dithiane is C=C1CSC(C)(C)SC1.
What is the InChIKey of 2,2-dimethyl-5-methylidene-1,3-dithiane?
The InChIKey is UWOPFTMXZDSRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S2/c1-6-4-8-7(2,3)9-5-6/h1,4-5H2,2-3H3.
What are the key properties of 2,2-dimethyl-5-methylidene-1,3-dithiane?
2,2-dimethyl-5-methylidene-1,3-dithiane has a molecular weight of 160.31 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-methylidene-1,3-dithiane is sourced from PubChem (CID 18380106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).