2-hydroxy-6-oxocyclohexene-1-carbothialdehyde

C7H8O2S — CID 135997825

IUPAC2-hydroxy-6-oxocyclohexene-1-carbothialdehyde
SMILESO=C1CCCC(O)=C1C=S
InChIInChI=1S/C7H8O2S/c8-6-2-1-3-7(9)5(6)4-10/h4,8H,1-3H2
InChIKeyRHOOQWODAKTMQH-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.55
Rot. Bonds1

About 2-hydroxy-6-oxocyclohexene-1-carbothialdehyde

2-hydroxy-6-oxocyclohexene-1-carbothialdehyde (PubChem CID 135997825) has the molecular formula C7H8O2S and a molecular weight of 156.21 g/mol. Its IUPAC name is 2-hydroxy-6-oxocyclohexene-1-carbothialdehyde.

Molecular Properties

Compound Name2-hydroxy-6-oxocyclohexene-1-carbothialdehyde
PubChem CID135997825
Molecular FormulaC7H8O2S
Molecular Weight156.21 g/mol
Exact Mass156.02
IUPAC Name2-hydroxy-6-oxocyclohexene-1-carbothialdehyde
SMILESO=C1CCCC(O)=C1C=S
InChIInChI=1S/C7H8O2S/c8-6-2-1-3-7(9)5(6)4-10/h4,8H,1-3H2
InChIKeyRHOOQWODAKTMQH-UHFFFAOYSA-N
XLogP1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea
CID 135406836
2-bromo-3-hydroxycyclohex-2-en-1-one
CID 2728340
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 169322882
2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid
CID 135798260
(2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid
CID 135910914
3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one
CID 135519854
2-[(2-fluorophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 135427608
3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135432631
3-hydroxy-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 15984503
2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 135672019
3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)prop-2-ynyl]cyclohex-2-en-1-one
CID 3294141
ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135470572

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-oxocyclohexene-1-carbothialdehyde?
The IUPAC name of 2-hydroxy-6-oxocyclohexene-1-carbothialdehyde (CID 135997825) is 2-hydroxy-6-oxocyclohexene-1-carbothialdehyde.
What is the SMILES notation for 2-hydroxy-6-oxocyclohexene-1-carbothialdehyde?
The canonical SMILES for 2-hydroxy-6-oxocyclohexene-1-carbothialdehyde is O=C1CCCC(O)=C1C=S.
What is the InChIKey of 2-hydroxy-6-oxocyclohexene-1-carbothialdehyde?
The InChIKey is RHOOQWODAKTMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S/c8-6-2-1-3-7(9)5(6)4-10/h4,8H,1-3H2.
What are the key properties of 2-hydroxy-6-oxocyclohexene-1-carbothialdehyde?
2-hydroxy-6-oxocyclohexene-1-carbothialdehyde has a molecular weight of 156.21 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-oxocyclohexene-1-carbothialdehyde is sourced from PubChem (CID 135997825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).