methylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane

C9H16OS — CID 57081654

IUPACmethylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane
SMILESC=CCS(=C)C1CCCCO1
InChIInChI=1S/C9H16OS/c1-3-8-11(2)9-6-4-5-7-10-9/h3,9H,1-2,4-8H2
InChIKeyZMSGETFPABQIOT-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.40
Rot. Bonds3

About methylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane

methylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane (PubChem CID 57081654) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is methylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane.

Molecular Properties

Compound Namemethylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane
PubChem CID57081654
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Namemethylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane
SMILESC=CCS(=C)C1CCCCO1
InChIInChI=1S/C9H16OS/c1-3-8-11(2)9-6-4-5-7-10-9/h3,9H,1-2,4-8H2
InChIKeyZMSGETFPABQIOT-UHFFFAOYSA-N
XLogP2.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze methylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane?
The IUPAC name of methylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane (CID 57081654) is methylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane.
What is the SMILES notation for methylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane?
The canonical SMILES for methylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane is C=CCS(=C)C1CCCCO1.
What is the InChIKey of methylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane?
The InChIKey is ZMSGETFPABQIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-8-11(2)9-6-4-5-7-10-9/h3,9H,1-2,4-8H2.
What are the key properties of methylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane?
methylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane has a molecular weight of 172.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-(oxan-2-yl)-prop-2-enyl-λ4-sulfane is sourced from PubChem (CID 57081654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).