2-butylsulfanyl-3-methylideneoxolane

C9H16OS — CID 160962734

IUPAC2-butylsulfanyl-3-methylideneoxolane
SMILESC=C1CCOC1SCCCC
InChIInChI=1S/C9H16OS/c1-3-4-7-11-9-8(2)5-6-10-9/h9H,2-7H2,1H3
InChIKeySXFFMAKIQPFSFR-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.82
Rot. Bonds4

About 2-butylsulfanyl-3-methylideneoxolane

2-butylsulfanyl-3-methylideneoxolane (PubChem CID 160962734) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-butylsulfanyl-3-methylideneoxolane.

Molecular Properties

Compound Name2-butylsulfanyl-3-methylideneoxolane
PubChem CID160962734
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-butylsulfanyl-3-methylideneoxolane
SMILESC=C1CCOC1SCCCC
InChIInChI=1S/C9H16OS/c1-3-4-7-11-9-8(2)5-6-10-9/h9H,2-7H2,1H3
InChIKeySXFFMAKIQPFSFR-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butylsulfanyl-3-methylideneoxolane?
The IUPAC name of 2-butylsulfanyl-3-methylideneoxolane (CID 160962734) is 2-butylsulfanyl-3-methylideneoxolane.
What is the SMILES notation for 2-butylsulfanyl-3-methylideneoxolane?
The canonical SMILES for 2-butylsulfanyl-3-methylideneoxolane is C=C1CCOC1SCCCC.
What is the InChIKey of 2-butylsulfanyl-3-methylideneoxolane?
The InChIKey is SXFFMAKIQPFSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-4-7-11-9-8(2)5-6-10-9/h9H,2-7H2,1H3.
What are the key properties of 2-butylsulfanyl-3-methylideneoxolane?
2-butylsulfanyl-3-methylideneoxolane has a molecular weight of 172.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-3-methylideneoxolane is sourced from PubChem (CID 160962734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).