2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol

C9H16OS2 — CID 106497644

IUPAC2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CSCC1CCCO1
InChIInChI=1S/C9H16OS2/c1-8(5-11)6-12-7-9-3-2-4-10-9/h9,11H,1-7H2
InChIKeyPPQDTAPAFDWJSX-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.38
Rot. Bonds5

About 2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol

2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol (PubChem CID 106497644) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol
PubChem CID106497644
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CSCC1CCCO1
InChIInChI=1S/C9H16OS2/c1-8(5-11)6-12-7-9-3-2-4-10-9/h9,11H,1-7H2
InChIKeyPPQDTAPAFDWJSX-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(Oxan-4-ylsulfanylmethyl)prop-2-ene-1-thiol
CID 103074203
4-(Oxolan-2-ylmethylsulfanyl)butane-1-thiol
CID 106497616
3-(Oxolan-2-ylmethylsulfanyl)propane-1-thiol
CID 106497619
5-(Oxolan-2-ylmethylsulfanyl)pentane-1-thiol
CID 106497637
(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol
CID 106497638
2-[(2-Methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol
CID 107766440
(E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol
CID 107766443
2-Methyl-3-(2-methylprop-2-enylsulfanyl)oxolane
CID 131065302
2-(2-Methylprop-2-enylsulfanylmethyl)oxolane
CID 131208690

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol?
The IUPAC name of 2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol (CID 106497644) is 2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol.
What is the SMILES notation for 2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol?
The canonical SMILES for 2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol is C=C(CS)CSCC1CCCO1.
What is the InChIKey of 2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol?
The InChIKey is PPQDTAPAFDWJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-8(5-11)6-12-7-9-3-2-4-10-9/h9,11H,1-7H2.
What are the key properties of 2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol?
2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol has a molecular weight of 204.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol is sourced from PubChem (CID 106497644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).