2-butyl-3-methylidenethiolane

C9H16S — CID 70266510

IUPAC2-butyl-3-methylidenethiolane
SMILESC=C1CCSC1CCCC
InChIInChI=1S/C9H16S/c1-3-4-5-9-8(2)6-7-10-9/h9H,2-7H2,1H3
InChIKeyRQBITPGLMZNNCG-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.24
Rot. Bonds3

About 2-butyl-3-methylidenethiolane

2-butyl-3-methylidenethiolane (PubChem CID 70266510) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 2-butyl-3-methylidenethiolane.

Molecular Properties

Compound Name2-butyl-3-methylidenethiolane
PubChem CID70266510
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name2-butyl-3-methylidenethiolane
SMILESC=C1CCSC1CCCC
InChIInChI=1S/C9H16S/c1-3-4-5-9-8(2)6-7-10-9/h9H,2-7H2,1H3
InChIKeyRQBITPGLMZNNCG-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.24
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-butyl-3-methylidenethiolane?
The IUPAC name of 2-butyl-3-methylidenethiolane (CID 70266510) is 2-butyl-3-methylidenethiolane.
What is the SMILES notation for 2-butyl-3-methylidenethiolane?
The canonical SMILES for 2-butyl-3-methylidenethiolane is C=C1CCSC1CCCC.
What is the InChIKey of 2-butyl-3-methylidenethiolane?
The InChIKey is RQBITPGLMZNNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-3-4-5-9-8(2)6-7-10-9/h9H,2-7H2,1H3.
What are the key properties of 2-butyl-3-methylidenethiolane?
2-butyl-3-methylidenethiolane has a molecular weight of 156.29 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methylidenethiolane is sourced from PubChem (CID 70266510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).