(2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol

C8H14O3S — CID 115018277

IUPAC(2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol
SMILESO=S1(=O)CCC/C(=C\CO)CC1
InChIInChI=1S/C8H14O3S/c9-5-3-8-2-1-6-12(10,11)7-4-8/h3,9H,1-2,4-7H2/b8-3+
InChIKeyJHMOJUYGNCMDLH-FPYGCLRLSA-N
MW190.26 g/mol
LogP0.50
Rot. Bonds1

About (2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol

(2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol (PubChem CID 115018277) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol.

Molecular Properties

Compound Name(2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol
PubChem CID115018277
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol
SMILESO=S1(=O)CCC/C(=C\CO)CC1
InChIInChI=1S/C8H14O3S/c9-5-3-8-2-1-6-12(10,11)7-4-8/h3,9H,1-2,4-7H2/b8-3+
InChIKeyJHMOJUYGNCMDLH-FPYGCLRLSA-N
XLogP0.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.50
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)-1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 19369968
(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propan-2-ylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 19369972
(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
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
3,7,11,15,19-Pentamethyl-1-propan-2-ylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 54241424
1-Ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 54434511
3,7,11,15,19,23-Hexamethyl-12-propylsulfonyltetracosa-2,6,10,14,18,22-hexaen-1-ol
CID 140405394

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol?
The IUPAC name of (2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol (CID 115018277) is (2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol.
What is the SMILES notation for (2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol?
The canonical SMILES for (2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol is O=S1(=O)CCC/C(=C\CO)CC1.
What is the InChIKey of (2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol?
The InChIKey is JHMOJUYGNCMDLH-FPYGCLRLSA-N. The full InChI is InChI=1S/C8H14O3S/c9-5-3-8-2-1-6-12(10,11)7-4-8/h3,9H,1-2,4-7H2/b8-3+.
What are the key properties of (2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol?
(2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol has a molecular weight of 190.26 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1,1-dioxothiepan-4-ylidene)ethanol is sourced from PubChem (CID 115018277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).