3-(2-methylprop-2-enylsulfanylmethyl)oxolane

C9H16OS — CID 131208691

IUPAC3-(2-methylprop-2-enylsulfanylmethyl)oxolane
SMILESC=C(C)CSCC1CCOC1
InChIInChI=1S/C9H16OS/c1-8(2)6-11-7-9-3-4-10-5-9/h9H,1,3-7H2,2H3
InChIKeyPSKFYVBOPDRRET-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.33
Rot. Bonds4

About 3-(2-methylprop-2-enylsulfanylmethyl)oxolane

3-(2-methylprop-2-enylsulfanylmethyl)oxolane (PubChem CID 131208691) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-(2-methylprop-2-enylsulfanylmethyl)oxolane.

Molecular Properties

Compound Name3-(2-methylprop-2-enylsulfanylmethyl)oxolane
PubChem CID131208691
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-(2-methylprop-2-enylsulfanylmethyl)oxolane
SMILESC=C(C)CSCC1CCOC1
InChIInChI=1S/C9H16OS/c1-8(2)6-11-7-9-3-4-10-5-9/h9H,1,3-7H2,2H3
InChIKeyPSKFYVBOPDRRET-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Methylprop-2-enoxy)thiolane
CID 89405721
Ethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene
CID 169106854
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiolane
CID 176603213
3-[2-(2-Methylprop-1-enoxy)ethyl]thiolane
CID 176603533
3-(2-Methylprop-1-enoxymethyl)thiolane
CID 176604664
Butane, 1-ethoxy-4-[(2-methyl-1-propenyl)thio]-
CID 12297808
3-(Propan-2-ylsulfanylmethyl)oxolane
CID 126994416
3-(3-Methylbut-2-enylsulfanyl)oxolane
CID 126994807
2-(3-Methylbutan-2-ylsulfanyl)oxolane
CID 130677404
2-Methyl-3-(2-methylprop-2-enylsulfanyl)oxolane
CID 131065302
2-(2-Methylbutylsulfanyl)oxolane
CID 131208637
2-(2-Methylprop-2-enylsulfanylmethyl)oxolane
CID 131208690

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enylsulfanylmethyl)oxolane?
The IUPAC name of 3-(2-methylprop-2-enylsulfanylmethyl)oxolane (CID 131208691) is 3-(2-methylprop-2-enylsulfanylmethyl)oxolane.
What is the SMILES notation for 3-(2-methylprop-2-enylsulfanylmethyl)oxolane?
The canonical SMILES for 3-(2-methylprop-2-enylsulfanylmethyl)oxolane is C=C(C)CSCC1CCOC1.
What is the InChIKey of 3-(2-methylprop-2-enylsulfanylmethyl)oxolane?
The InChIKey is PSKFYVBOPDRRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-8(2)6-11-7-9-3-4-10-5-9/h9H,1,3-7H2,2H3.
What are the key properties of 3-(2-methylprop-2-enylsulfanylmethyl)oxolane?
3-(2-methylprop-2-enylsulfanylmethyl)oxolane has a molecular weight of 172.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enylsulfanylmethyl)oxolane is sourced from PubChem (CID 131208691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).