(1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol

C7H12O3S — CID 103971366

IUPAC(1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol
SMILESCC(O)/C=C1/CCS(=O)(=O)C1
InChIInChI=1S/C7H12O3S/c1-6(8)4-7-2-3-11(9,10)5-7/h4,6,8H,2-3,5H2,1H3/b7-4-
InChIKeyYKOUYRFDWKKIIB-DAXSKMNVSA-N
MW176.24 g/mol
LogP0.11
Rot. Bonds1

About (1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol

(1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol (PubChem CID 103971366) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is (1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol.

Molecular Properties

Compound Name(1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol
PubChem CID103971366
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name(1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol
SMILESCC(O)/C=C1/CCS(=O)(=O)C1
InChIInChI=1S/C7H12O3S/c1-6(8)4-7-2-3-11(9,10)5-7/h4,6,8H,2-3,5H2,1H3/b7-4-
InChIKeyYKOUYRFDWKKIIB-DAXSKMNVSA-N
XLogP0.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol?
The IUPAC name of (1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol (CID 103971366) is (1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol.
What is the SMILES notation for (1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol?
The canonical SMILES for (1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol is CC(O)/C=C1/CCS(=O)(=O)C1.
What is the InChIKey of (1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol?
The InChIKey is YKOUYRFDWKKIIB-DAXSKMNVSA-N. The full InChI is InChI=1S/C7H12O3S/c1-6(8)4-7-2-3-11(9,10)5-7/h4,6,8H,2-3,5H2,1H3/b7-4-.
What are the key properties of (1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol?
(1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol has a molecular weight of 176.24 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol is sourced from PubChem (CID 103971366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).