(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol

C9H16OS2 — CID 106497638

IUPAC(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol
SMILESSC/C=C/CSCC1CCCO1
InChIInChI=1S/C9H16OS2/c11-6-1-2-7-12-8-9-4-3-5-10-9/h1-2,9,11H,3-8H2/b2-1+
InChIKeyMRVLPDMAWNZHDR-OWOJBTEDSA-N
MW204.36 g/mol
LogP2.38
Rot. Bonds5

About (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol

(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol (PubChem CID 106497638) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol
PubChem CID106497638
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol
SMILESSC/C=C/CSCC1CCCO1
InChIInChI=1S/C9H16OS2/c11-6-1-2-7-12-8-9-4-3-5-10-9/h1-2,9,11H,3-8H2/b2-1+
InChIKeyMRVLPDMAWNZHDR-OWOJBTEDSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
4-(Oxan-4-ylsulfanyl)but-2-ene-1-thiol
CID 80032299
2-(Oxolan-2-ylmethylsulfanylmethyl)prop-2-ene-1-thiol
CID 106497644
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-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-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol?
The IUPAC name of (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol (CID 106497638) is (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol?
The canonical SMILES for (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol is SC/C=C/CSCC1CCCO1.
What is the InChIKey of (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol?
The InChIKey is MRVLPDMAWNZHDR-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H16OS2/c11-6-1-2-7-12-8-9-4-3-5-10-9/h1-2,9,11H,3-8H2/b2-1+.
What are the key properties of (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol?
(E)-4-(oxolan-2-ylmethylsulfanyl)but-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 (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-ene-1-thiol is sourced from PubChem (CID 106497638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).