ethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene

C12H26OS — CID 169106854

IUPACethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene
SMILESC=CC.CC.CCSCC1CCOC1
InChIInChI=1S/C7H14OS.C3H6.C2H6/c1-2-9-6-7-3-4-8-5-7;1-3-2;1-2/h7H,2-6H2,1H3;3H,1H2,2H3;1-2H3
InChIKeyYTOBOXMTMVIPOB-UHFFFAOYSA-N
MW218.41 g/mol
LogP3.99
Rot. Bonds3

About ethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene

ethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene (PubChem CID 169106854) has the molecular formula C12H26OS and a molecular weight of 218.41 g/mol. Its IUPAC name is ethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene.

Molecular Properties

Compound Nameethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene
PubChem CID169106854
Molecular FormulaC12H26OS
Molecular Weight218.41 g/mol
Exact Mass218.17
IUPAC Nameethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene
SMILESC=CC.CC.CCSCC1CCOC1
InChIInChI=1S/C7H14OS.C3H6.C2H6/c1-2-9-6-7-3-4-8-5-7;1-3-2;1-2/h7H,2-6H2,1H3;3H,1H2,2H3;1-2H3
InChIKeyYTOBOXMTMVIPOB-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 53.99
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

But-3-enyl-(oxolan-2-yl)-propylsulfanium
CID 150118292
3-(Ethylsulfanylmethyl)oxolane;methanol;prop-1-ene
CID 169106862
3-[2-[(E)-prop-1-enoxy]ethyl]thiolane
CID 176603696
3-(2-Methylprop-1-enoxymethyl)thiolane
CID 176604664
3-[[(E)-prop-1-enoxy]methyl]thiolane
CID 176604746
3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane
CID 176605364
3-[(2-{[2-(2-Methylpropoxy)ethyl]sulfanyl}ethyl)sulfanyl]prop-1-ene
CID 23266498
3-{[2-(2-Methylpropoxy)ethyl]sulfanyl}prop-1-ene
CID 71319156
5-Tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene
CID 102573779
3-(3-Methylbut-2-enylsulfanyl)oxolane
CID 126994807
3-(2-Methylprop-2-enylsulfanylmethyl)oxolane
CID 131208691

Frequently Asked Questions

What is the IUPAC name of ethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene?
The IUPAC name of ethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene (CID 169106854) is ethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene.
What is the SMILES notation for ethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene?
The canonical SMILES for ethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene is C=CC.CC.CCSCC1CCOC1.
What is the InChIKey of ethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene?
The InChIKey is YTOBOXMTMVIPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS.C3H6.C2H6/c1-2-9-6-7-3-4-8-5-7;1-3-2;1-2/h7H,2-6H2,1H3;3H,1H2,2H3;1-2H3.
What are the key properties of ethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene?
ethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene has a molecular weight of 218.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene is sourced from PubChem (CID 169106854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).