2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane

C11H20S3 — CID 12530329

IUPAC2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane
SMILESC=CCC1(CCSCC)SCCCS1
InChIInChI=1S/C11H20S3/c1-3-6-11(7-10-12-4-2)13-8-5-9-14-11/h3H,1,4-10H2,2H3
InChIKeyVVRDITMOWIGCBD-UHFFFAOYSA-N
MW248.48 g/mol
LogP4.27
Rot. Bonds6

About 2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane

2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane (PubChem CID 12530329) has the molecular formula C11H20S3 and a molecular weight of 248.48 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane.

Molecular Properties

Compound Name2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane
PubChem CID12530329
Molecular FormulaC11H20S3
Molecular Weight248.48 g/mol
Exact Mass248.07
IUPAC Name2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane
SMILESC=CCC1(CCSCC)SCCCS1
InChIInChI=1S/C11H20S3/c1-3-6-11(7-10-12-4-2)13-8-5-9-14-11/h3H,1,4-10H2,2H3
InChIKeyVVRDITMOWIGCBD-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane?
The IUPAC name of 2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane (CID 12530329) is 2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane.
What is the SMILES notation for 2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane?
The canonical SMILES for 2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane is C=CCC1(CCSCC)SCCCS1.
What is the InChIKey of 2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane?
The InChIKey is VVRDITMOWIGCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S3/c1-3-6-11(7-10-12-4-2)13-8-5-9-14-11/h3H,1,4-10H2,2H3.
What are the key properties of 2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane?
2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane has a molecular weight of 248.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane is sourced from PubChem (CID 12530329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).