2-(1,1-dioxothian-4-ylidene)ethanol

C7H12O3S — CID 115014740

IUPAC2-(1,1-dioxothian-4-ylidene)ethanol
SMILESO=S1(=O)CCC(=CCO)CC1
InChIInChI=1S/C7H12O3S/c8-4-1-7-2-5-11(9,10)6-3-7/h1,8H,2-6H2
InChIKeyBUGSSIQJXHCEAU-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.11
Rot. Bonds1

About 2-(1,1-dioxothian-4-ylidene)ethanol

2-(1,1-dioxothian-4-ylidene)ethanol (PubChem CID 115014740) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-ylidene)ethanol.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-ylidene)ethanol
PubChem CID115014740
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-(1,1-dioxothian-4-ylidene)ethanol
SMILESO=S1(=O)CCC(=CCO)CC1
InChIInChI=1S/C7H12O3S/c8-4-1-7-2-5-11(9,10)6-3-7/h1,8H,2-6H2
InChIKeyBUGSSIQJXHCEAU-UHFFFAOYSA-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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Related Compounds

(E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 14565894
(E)-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylpent-2-en-1-ol
CID 21727422
(Z)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 21727430
(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 19369973
(2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 19369978
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)ethanol
CID 45086226
3,7,11,15,19-Pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 53797314
1-Butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 53899542
2-(Thian-4-ylidene)ethanol
CID 68829369
(14E)-12-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 140405401
(14E)-12-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 140405409
(14E)-3,7,11,15,19-pentamethyl-12-propan-2-ylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 140405414

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-ylidene)ethanol?
The IUPAC name of 2-(1,1-dioxothian-4-ylidene)ethanol (CID 115014740) is 2-(1,1-dioxothian-4-ylidene)ethanol.
What is the SMILES notation for 2-(1,1-dioxothian-4-ylidene)ethanol?
The canonical SMILES for 2-(1,1-dioxothian-4-ylidene)ethanol is O=S1(=O)CCC(=CCO)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-ylidene)ethanol?
The InChIKey is BUGSSIQJXHCEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c8-4-1-7-2-5-11(9,10)6-3-7/h1,8H,2-6H2.
What are the key properties of 2-(1,1-dioxothian-4-ylidene)ethanol?
2-(1,1-dioxothian-4-ylidene)ethanol 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 2-(1,1-dioxothian-4-ylidene)ethanol is sourced from PubChem (CID 115014740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).