(E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol

C9H16OS2 — CID 107766443

IUPAC(E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol
SMILESCC1OCCC1SC/C=C/CS
InChIInChI=1S/C9H16OS2/c1-8-9(4-5-10-8)12-7-3-2-6-11/h2-3,8-9,11H,4-7H2,1H3/b3-2+
InChIKeyDHPHEMLXQAIMLW-NSCUHMNNSA-N
MW204.36 g/mol
LogP2.38
Rot. Bonds4

About (E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol

(E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol (PubChem CID 107766443) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is (E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol
PubChem CID107766443
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name(E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol
SMILESCC1OCCC1SC/C=C/CS
InChIInChI=1S/C9H16OS2/c1-8-9(4-5-10-8)12-7-3-2-6-11/h2-3,8-9,11H,4-7H2,1H3/b3-2+
InChIKeyDHPHEMLXQAIMLW-NSCUHMNNSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-(Prop-2-enylsulfanylmethyl)oxolane
CID 3652517
(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol
CID 106497638
2-(Oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol
CID 106497644
2-[(2-Methyloxolan-3-yl)sulfanylmethyl]prop-2-ene-1-thiol
CID 107766440
2-Methyl-3-prop-2-enylsulfanyloxolane
CID 126992315
3-But-3-en-2-ylsulfanyl-2-methyloxolane
CID 130684420

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol?
The IUPAC name of (E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol (CID 107766443) is (E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol.
What is the SMILES notation for (E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol?
The canonical SMILES for (E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol is CC1OCCC1SC/C=C/CS.
What is the InChIKey of (E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol?
The InChIKey is DHPHEMLXQAIMLW-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H16OS2/c1-8-9(4-5-10-8)12-7-3-2-6-11/h2-3,8-9,11H,4-7H2,1H3/b3-2+.
What are the key properties of (E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol?
(E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol has a molecular weight of 204.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methyloxolan-3-yl)sulfanylbut-2-ene-1-thiol is sourced from PubChem (CID 107766443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).