2-prop-2-enyl-4-propylthiane

C11H20S — CID 54285710

IUPAC2-prop-2-enyl-4-propylthiane
SMILESC=CCC1CC(CCC)CCS1
InChIInChI=1S/C11H20S/c1-3-5-10-7-8-12-11(9-10)6-4-2/h4,10-11H,2-3,5-9H2,1H3
InChIKeySVXOSDPCCVLSJM-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.87
Rot. Bonds4

About 2-prop-2-enyl-4-propylthiane

2-prop-2-enyl-4-propylthiane (PubChem CID 54285710) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 2-prop-2-enyl-4-propylthiane.

Molecular Properties

Compound Name2-prop-2-enyl-4-propylthiane
PubChem CID54285710
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name2-prop-2-enyl-4-propylthiane
SMILESC=CCC1CC(CCC)CCS1
InChIInChI=1S/C11H20S/c1-3-5-10-7-8-12-11(9-10)6-4-2/h4,10-11H,2-3,5-9H2,1H3
InChIKeySVXOSDPCCVLSJM-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.87
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 2-prop-2-enyl-4-propylthiane?
The IUPAC name of 2-prop-2-enyl-4-propylthiane (CID 54285710) is 2-prop-2-enyl-4-propylthiane.
What is the SMILES notation for 2-prop-2-enyl-4-propylthiane?
The canonical SMILES for 2-prop-2-enyl-4-propylthiane is C=CCC1CC(CCC)CCS1.
What is the InChIKey of 2-prop-2-enyl-4-propylthiane?
The InChIKey is SVXOSDPCCVLSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-3-5-10-7-8-12-11(9-10)6-4-2/h4,10-11H,2-3,5-9H2,1H3.
What are the key properties of 2-prop-2-enyl-4-propylthiane?
2-prop-2-enyl-4-propylthiane has a molecular weight of 184.35 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-4-propylthiane is sourced from PubChem (CID 54285710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).