CID 177444834

C4H7OS — CID 177444834

IUPAC—
SMILESC[CH]SC(C)=O
InChIInChI=1S/C4H7OS/c1-3-6-4(2)5/h3H,1-2H3
InChIKeyTUMZEHXMBGLZKP-UHFFFAOYSA-N
MW103.17 g/mol
LogP1.45
Rot. Bonds1

About CID 177444834

CID 177444834 (PubChem CID 177444834) has the molecular formula C4H7OS and a molecular weight of 103.17 g/mol.

Molecular Properties

Compound NameCID 177444834
PubChem CID177444834
Molecular FormulaC4H7OS
Molecular Weight103.17 g/mol
Exact Mass103.02
IUPAC Name—
SMILESC[CH]SC(C)=O
InChIInChI=1S/C4H7OS/c1-3-6-4(2)5/h3H,1-2H3
InChIKeyTUMZEHXMBGLZKP-UHFFFAOYSA-N
XLogP1.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.17
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177444834?
The IUPAC name of CID 177444834 (CID 177444834) is not available.
What is the SMILES notation for CID 177444834?
The canonical SMILES for CID 177444834 is C[CH]SC(C)=O.
What is the InChIKey of CID 177444834?
The InChIKey is TUMZEHXMBGLZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7OS/c1-3-6-4(2)5/h3H,1-2H3.
What are the key properties of CID 177444834?
CID 177444834 has a molecular weight of 103.17 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177444834 is sourced from PubChem (CID 177444834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).