CID 44549977

C15H14O2S — CID 44549977

IUPAC—
SMILESO=C(CCSCC(=O)[C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C15H14O2S/c16-14(12-5-1-2-6-12)9-10-18-11-15(17)13-7-3-4-8-13/h1-8H,9-11H2
InChIKeyMTEPDEUXVYHZHJ-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.06
Rot. Bonds7

About CID 44549977

CID 44549977 (PubChem CID 44549977) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol.

Molecular Properties

Compound NameCID 44549977
PubChem CID44549977
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name—
SMILESO=C(CCSCC(=O)[C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C15H14O2S/c16-14(12-5-1-2-6-12)9-10-18-11-15(17)13-7-3-4-8-13/h1-8H,9-11H2
InChIKeyMTEPDEUXVYHZHJ-UHFFFAOYSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 44549977?
The IUPAC name of CID 44549977 (CID 44549977) is not available.
What is the SMILES notation for CID 44549977?
The canonical SMILES for CID 44549977 is O=C(CCSCC(=O)[C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1.
What is the InChIKey of CID 44549977?
The InChIKey is MTEPDEUXVYHZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c16-14(12-5-1-2-6-12)9-10-18-11-15(17)13-7-3-4-8-13/h1-8H,9-11H2.
What are the key properties of CID 44549977?
CID 44549977 has a molecular weight of 258.34 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44549977 is sourced from PubChem (CID 44549977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).