CID 154410781

C18H30O2S — CID 154410781

IUPAC—
SMILESCCCCCC/C=C\CSCC=C=CCCCC(=O)OC
InChIInChI=1S/C18H30O2S/c1-3-4-5-6-7-10-13-16-21-17-14-11-8-9-12-15-18(19)20-2/h8,10,13-14H,3-7,9,12,15-17H2,1-2H3/b13-10-
InChIKeyIIIVPFMOPTXUOO-RAXLEYEMSA-N
MW310.50 g/mol
LogP5.30
Rot. Bonds13

About CID 154410781

CID 154410781 (PubChem CID 154410781) has the molecular formula C18H30O2S and a molecular weight of 310.50 g/mol.

Molecular Properties

Compound NameCID 154410781
PubChem CID154410781
Molecular FormulaC18H30O2S
Molecular Weight310.50 g/mol
Exact Mass310.20
IUPAC Name—
SMILESCCCCCC/C=C\CSCC=C=CCCCC(=O)OC
InChIInChI=1S/C18H30O2S/c1-3-4-5-6-7-10-13-16-21-17-14-11-8-9-12-15-18(19)20-2/h8,10,13-14H,3-7,9,12,15-17H2,1-2H3/b13-10-
InChIKeyIIIVPFMOPTXUOO-RAXLEYEMSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.50
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 154410781?
The IUPAC name of CID 154410781 (CID 154410781) is not available.
What is the SMILES notation for CID 154410781?
The canonical SMILES for CID 154410781 is CCCCCC/C=C\CSCC=C=CCCCC(=O)OC.
What is the InChIKey of CID 154410781?
The InChIKey is IIIVPFMOPTXUOO-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H30O2S/c1-3-4-5-6-7-10-13-16-21-17-14-11-8-9-12-15-18(19)20-2/h8,10,13-14H,3-7,9,12,15-17H2,1-2H3/b13-10-.
What are the key properties of CID 154410781?
CID 154410781 has a molecular weight of 310.50 g/mol, XLogP of 5.30, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154410781 is sourced from PubChem (CID 154410781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).