CID 172688738

C6H8KO2S — CID 172688738

IUPAC—
SMILESC=CC(=O)C(C)C(=O)S.[K]
InChIInChI=1S/C6H8O2S.K/c1-3-5(7)4(2)6(8)9;/h3-4H,1H2,2H3,(H,8,9);
InChIKeyBJQUDOMOFAPQDR-UHFFFAOYSA-N
MW183.29 g/mol
LogP0.45
Rot. Bonds3

About CID 172688738

CID 172688738 (PubChem CID 172688738) has the molecular formula C6H8KO2S and a molecular weight of 183.29 g/mol.

Molecular Properties

Compound NameCID 172688738
PubChem CID172688738
Molecular FormulaC6H8KO2S
Molecular Weight183.29 g/mol
Exact Mass182.99
IUPAC Name—
SMILESC=CC(=O)C(C)C(=O)S.[K]
InChIInChI=1S/C6H8O2S.K/c1-3-5(7)4(2)6(8)9;/h3-4H,1H2,2H3,(H,8,9);
InChIKeyBJQUDOMOFAPQDR-UHFFFAOYSA-N
XLogP0.45
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 174399075
2-methyl-3-oxopent-4-enal
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4,7-dihydroxyoct-1-en-3-one
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4-methylhex-1-en-3-one
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propan-2-yl [bis(propan-2-yloxycarbonyl)-prop-2-enoylsilyl]formate
CID 87558746
trimethyl(3-oxopent-4-en-2-yl)azanium chloride
CID 19359069
4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
(2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one
CID 158678259
1-propan-2-yloxybut-3-en-2-one
CID 105110955
bis(prop-2-enethioic S-acid);zinc
CID 87206809

Frequently Asked Questions

What is the IUPAC name of CID 172688738?
The IUPAC name of CID 172688738 (CID 172688738) is not available.
What is the SMILES notation for CID 172688738?
The canonical SMILES for CID 172688738 is C=CC(=O)C(C)C(=O)S.[K].
What is the InChIKey of CID 172688738?
The InChIKey is BJQUDOMOFAPQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S.K/c1-3-5(7)4(2)6(8)9;/h3-4H,1H2,2H3,(H,8,9);.
What are the key properties of CID 172688738?
CID 172688738 has a molecular weight of 183.29 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172688738 is sourced from PubChem (CID 172688738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).