CID 59873342

C18H35O3S — CID 59873342

IUPAC—
SMILESCCCCCCCCCCCCSCC(O)C[CH]OC(C)=O
InChIInChI=1S/C18H35O3S/c1-3-4-5-6-7-8-9-10-11-12-15-22-16-18(20)13-14-21-17(2)19/h14,18,20H,3-13,15-16H2,1-2H3
InChIKeyLZCYMVHXAJLDCR-UHFFFAOYSA-N
MW331.54 g/mol
LogP5.12
Rot. Bonds16

About CID 59873342

CID 59873342 (PubChem CID 59873342) has the molecular formula C18H35O3S and a molecular weight of 331.54 g/mol.

Molecular Properties

Compound NameCID 59873342
PubChem CID59873342
Molecular FormulaC18H35O3S
Molecular Weight331.54 g/mol
Exact Mass331.23
IUPAC Name—
SMILESCCCCCCCCCCCCSCC(O)C[CH]OC(C)=O
InChIInChI=1S/C18H35O3S/c1-3-4-5-6-7-8-9-10-11-12-15-22-16-18(20)13-14-21-17(2)19/h14,18,20H,3-13,15-16H2,1-2H3
InChIKeyLZCYMVHXAJLDCR-UHFFFAOYSA-N
XLogP5.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 59873342?
The IUPAC name of CID 59873342 (CID 59873342) is not available.
What is the SMILES notation for CID 59873342?
The canonical SMILES for CID 59873342 is CCCCCCCCCCCCSCC(O)C[CH]OC(C)=O.
What is the InChIKey of CID 59873342?
The InChIKey is LZCYMVHXAJLDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35O3S/c1-3-4-5-6-7-8-9-10-11-12-15-22-16-18(20)13-14-21-17(2)19/h14,18,20H,3-13,15-16H2,1-2H3.
What are the key properties of CID 59873342?
CID 59873342 has a molecular weight of 331.54 g/mol, XLogP of 5.12, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59873342 is sourced from PubChem (CID 59873342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).