4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one

C9H12O2S2 — CID 4769893

IUPAC4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one
SMILESO=C1CSC(=S)C1CC1CCCO1
InChIInChI=1S/C9H12O2S2/c10-8-5-13-9(12)7(8)4-6-2-1-3-11-6/h6-7H,1-5H2
InChIKeyNBUQDLAFXVWTHC-UHFFFAOYSA-N
MW216.33 g/mol
LogP1.82
Rot. Bonds2

About 4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one

4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one (PubChem CID 4769893) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one.

Molecular Properties

Compound Name4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one
PubChem CID4769893
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Name4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one
SMILESO=C1CSC(=S)C1CC1CCCO1
InChIInChI=1S/C9H12O2S2/c10-8-5-13-9(12)7(8)4-6-2-1-3-11-6/h6-7H,1-5H2
InChIKeyNBUQDLAFXVWTHC-UHFFFAOYSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-Oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one
CID 163947558
Oxolan-3-yl(thiolan-2-yl)methanone
CID 64163628
Oxolan-2-yl(thiolan-3-yl)methanone
CID 64164012
3-(Oxan-2-yl)-1-(thiolan-3-yl)propan-1-one
CID 64164447
3-(Oxolan-2-yl)-1-(thiolan-3-yl)propan-1-one
CID 65155480
2-(Oxolan-2-yl)-1-(thiolan-3-yl)ethanone
CID 65155481
Thiolan-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone
CID 65155589
(2-Methyloxolan-3-yl)-(thiolan-2-yl)methanone
CID 79760066
6-Oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone
CID 80622525
1-(2-Methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 81451038
(2-Methyloxolan-3-yl)-(2-methylthiolan-2-yl)methanone
CID 81451224
1-(2-Methylthiolan-2-yl)-2-(oxolan-2-yl)ethanone
CID 81452155

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one?
The IUPAC name of 4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one (CID 4769893) is 4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one.
What is the SMILES notation for 4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one?
The canonical SMILES for 4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one is O=C1CSC(=S)C1CC1CCCO1.
What is the InChIKey of 4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one?
The InChIKey is NBUQDLAFXVWTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2/c10-8-5-13-9(12)7(8)4-6-2-1-3-11-6/h6-7H,1-5H2.
What are the key properties of 4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one?
4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one has a molecular weight of 216.33 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethyl)-5-sulfanylidenethiolan-3-one is sourced from PubChem (CID 4769893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).