4-ethyl-2-prop-2-enylthiane

C10H18S — CID 54118197

IUPAC4-ethyl-2-prop-2-enylthiane
SMILESC=CCC1CC(CC)CCS1
InChIInChI=1S/C10H18S/c1-3-5-10-8-9(4-2)6-7-11-10/h3,9-10H,1,4-8H2,2H3
InChIKeyLRIYJOFENXZKON-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.48
Rot. Bonds3

About 4-ethyl-2-prop-2-enylthiane

4-ethyl-2-prop-2-enylthiane (PubChem CID 54118197) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 4-ethyl-2-prop-2-enylthiane.

Molecular Properties

Compound Name4-ethyl-2-prop-2-enylthiane
PubChem CID54118197
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name4-ethyl-2-prop-2-enylthiane
SMILESC=CCC1CC(CC)CCS1
InChIInChI=1S/C10H18S/c1-3-5-10-8-9(4-2)6-7-11-10/h3,9-10H,1,4-8H2,2H3
InChIKeyLRIYJOFENXZKON-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethyl-2-prop-2-enylthiane?
The IUPAC name of 4-ethyl-2-prop-2-enylthiane (CID 54118197) is 4-ethyl-2-prop-2-enylthiane.
What is the SMILES notation for 4-ethyl-2-prop-2-enylthiane?
The canonical SMILES for 4-ethyl-2-prop-2-enylthiane is C=CCC1CC(CC)CCS1.
What is the InChIKey of 4-ethyl-2-prop-2-enylthiane?
The InChIKey is LRIYJOFENXZKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-3-5-10-8-9(4-2)6-7-11-10/h3,9-10H,1,4-8H2,2H3.
What are the key properties of 4-ethyl-2-prop-2-enylthiane?
4-ethyl-2-prop-2-enylthiane has a molecular weight of 170.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-prop-2-enylthiane is sourced from PubChem (CID 54118197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).