CID 59955023

C4H6OS — CID 59955023

IUPAC—
SMILES[CH]C(C=O)CS
InChIInChI=1S/C4H6OS/c1-4(2-5)3-6/h1-2,4,6H,3H2
InChIKeyTZMIMCIARXYZOG-UHFFFAOYSA-N
MW102.16 g/mol
LogP0.44
Rot. Bonds2

About CID 59955023

CID 59955023 (PubChem CID 59955023) has the molecular formula C4H6OS and a molecular weight of 102.16 g/mol.

Molecular Properties

Compound NameCID 59955023
PubChem CID59955023
Molecular FormulaC4H6OS
Molecular Weight102.16 g/mol
Exact Mass102.01
IUPAC Name—
SMILES[CH]C(C=O)CS
InChIInChI=1S/C4H6OS/c1-4(2-5)3-6/h1-2,4,6H,3H2
InChIKeyTZMIMCIARXYZOG-UHFFFAOYSA-N
XLogP0.44
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 59070106
(2R)-2-(ethylamino)-3-sulfanylpropanal
CID 91407300
(2S)-2-amino-3-methyl-4-sulfanylbutanal
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ethane;methane;(2R)-3-sulfanyl-2-(sulfanylamino)propanal
CID 162238381
2-(sulfanylmethyl)hexanal
CID 527437
CID 59070126
CID 59070126
2,5-bis(sulfanyl)hexanedial
CID 22094701

Frequently Asked Questions

What is the IUPAC name of CID 59955023?
The IUPAC name of CID 59955023 (CID 59955023) is not available.
What is the SMILES notation for CID 59955023?
The canonical SMILES for CID 59955023 is [CH]C(C=O)CS.
What is the InChIKey of CID 59955023?
The InChIKey is TZMIMCIARXYZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6OS/c1-4(2-5)3-6/h1-2,4,6H,3H2.
What are the key properties of CID 59955023?
CID 59955023 has a molecular weight of 102.16 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59955023 is sourced from PubChem (CID 59955023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).