CID 117069441

C21H28O2S — CID 117069441

IUPAC—
SMILESS=C1OC2(CC3CCC4CCC2[C@@H]43)[C@@]2(CC3CCC4CCC2[C@H]43)O1
InChIInChI=1S/C21H28O2S/c24-19-22-20(9-13-3-1-11-5-7-15(20)17(11)13)21(23-19)10-14-4-2-12-6-8-16(21)18(12)14/h11-18H,1-10H2/t11?,12?,13?,14?,15?,16?,17-,18+,20+,21?/m1/s1
InChIKeyLVXICQLAEIUOJT-CGRSLBOUSA-N
MW344.52 g/mol
LogP4.71
Rot. Bonds

About CID 117069441

CID 117069441 (PubChem CID 117069441) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol.

Molecular Properties

Compound NameCID 117069441
PubChem CID117069441
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Name—
SMILESS=C1OC2(CC3CCC4CCC2[C@@H]43)[C@@]2(CC3CCC4CCC2[C@H]43)O1
InChIInChI=1S/C21H28O2S/c24-19-22-20(9-13-3-1-11-5-7-15(20)17(11)13)21(23-19)10-14-4-2-12-6-8-16(21)18(12)14/h11-18H,1-10H2/t11?,12?,13?,14?,15?,16?,17-,18+,20+,21?/m1/s1
InChIKeyLVXICQLAEIUOJT-CGRSLBOUSA-N
XLogP4.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 117069441?
The IUPAC name of CID 117069441 (CID 117069441) is not available.
What is the SMILES notation for CID 117069441?
The canonical SMILES for CID 117069441 is S=C1OC2(CC3CCC4CCC2[C@@H]43)[C@@]2(CC3CCC4CCC2[C@H]43)O1.
What is the InChIKey of CID 117069441?
The InChIKey is LVXICQLAEIUOJT-CGRSLBOUSA-N. The full InChI is InChI=1S/C21H28O2S/c24-19-22-20(9-13-3-1-11-5-7-15(20)17(11)13)21(23-19)10-14-4-2-12-6-8-16(21)18(12)14/h11-18H,1-10H2/t11?,12?,13?,14?,15?,16?,17-,18+,20+,21?/m1/s1.
What are the key properties of CID 117069441?
CID 117069441 has a molecular weight of 344.52 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 117069441 is sourced from PubChem (CID 117069441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).