1,1-dioxo-2-prop-2-enylthiolane-3-thiol

C7H12O2S2 — CID 19020375

IUPAC1,1-dioxo-2-prop-2-enylthiolane-3-thiol
SMILESC=CCC1C(S)CCS1(=O)=O
InChIInChI=1S/C7H12O2S2/c1-2-3-7-6(10)4-5-11(7,8)9/h2,6-7,10H,1,3-5H2
InChIKeyQZBKBRAGZULVER-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.05
Rot. Bonds2

About 1,1-dioxo-2-prop-2-enylthiolane-3-thiol

1,1-dioxo-2-prop-2-enylthiolane-3-thiol (PubChem CID 19020375) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is 1,1-dioxo-2-prop-2-enylthiolane-3-thiol.

Molecular Properties

Compound Name1,1-dioxo-2-prop-2-enylthiolane-3-thiol
PubChem CID19020375
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name1,1-dioxo-2-prop-2-enylthiolane-3-thiol
SMILESC=CCC1C(S)CCS1(=O)=O
InChIInChI=1S/C7H12O2S2/c1-2-3-7-6(10)4-5-11(7,8)9/h2,6-7,10H,1,3-5H2
InChIKeyQZBKBRAGZULVER-UHFFFAOYSA-N
XLogP1.05
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.05
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

2,5-Diethenyl-1lambda~6~-thiolane-1,1-dione
CID 12634220
3-(Hexylthio)-2,3-dihydrothiophene 1,1-dioxide
CID 3760753
cis-2,5-Divinylsulfolane
CID 23272235
(2S)-2-prop-2-enylthiolane 1-oxide
CID 101666748
(2R)-2-prop-2-enylthiolane 1-oxide
CID 101666749
trans-2,5-Divinylsulfolane
CID 129790691
2-Prop-2-enylthiolane 1,1-dioxide
CID 54147349
2-Hex-5-enylthiolane 1,1-dioxide
CID 54520806
7-Hept-6-enylsulfonylhept-1-ene
CID 57019366
2-Ethenylthiolane 1,1-dioxide
CID 57810821
2-Prop-2-enylthiolane 1-oxide
CID 69590418
2,5-Bis(prop-2-enyl)thiolane 1,1-dioxide
CID 141707877

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-prop-2-enylthiolane-3-thiol?
The IUPAC name of 1,1-dioxo-2-prop-2-enylthiolane-3-thiol (CID 19020375) is 1,1-dioxo-2-prop-2-enylthiolane-3-thiol.
What is the SMILES notation for 1,1-dioxo-2-prop-2-enylthiolane-3-thiol?
The canonical SMILES for 1,1-dioxo-2-prop-2-enylthiolane-3-thiol is C=CCC1C(S)CCS1(=O)=O.
What is the InChIKey of 1,1-dioxo-2-prop-2-enylthiolane-3-thiol?
The InChIKey is QZBKBRAGZULVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-2-3-7-6(10)4-5-11(7,8)9/h2,6-7,10H,1,3-5H2.
What are the key properties of 1,1-dioxo-2-prop-2-enylthiolane-3-thiol?
1,1-dioxo-2-prop-2-enylthiolane-3-thiol has a molecular weight of 192.30 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-prop-2-enylthiolane-3-thiol is sourced from PubChem (CID 19020375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).