CID 58611718

C15H27N2O5S2 — CID 58611718

IUPAC—
SMILESCCSCC(C[CH]C(=O)NC(C)(C)CS(=O)(=O)O)N1CCCC1=O
InChIInChI=1S/C15H27N2O5S2/c1-4-23-10-12(17-9-5-6-14(17)19)7-8-13(18)16-15(2,3)11-24(20,21)22/h8,12H,4-7,9-11H2,1-3H3,(H,16,18)(H,20,21,22)
InChIKeyPBJIQEUOGMMGKK-UHFFFAOYSA-N
MW379.52 g/mol
LogP1.11
Rot. Bonds10

About CID 58611718

CID 58611718 (PubChem CID 58611718) has the molecular formula C15H27N2O5S2 and a molecular weight of 379.52 g/mol.

Molecular Properties

Compound NameCID 58611718
PubChem CID58611718
Molecular FormulaC15H27N2O5S2
Molecular Weight379.52 g/mol
Exact Mass379.14
IUPAC Name—
SMILESCCSCC(C[CH]C(=O)NC(C)(C)CS(=O)(=O)O)N1CCCC1=O
InChIInChI=1S/C15H27N2O5S2/c1-4-23-10-12(17-9-5-6-14(17)19)7-8-13(18)16-15(2,3)11-24(20,21)22/h8,12H,4-7,9-11H2,1-3H3,(H,16,18)(H,20,21,22)
InChIKeyPBJIQEUOGMMGKK-UHFFFAOYSA-N
XLogP1.11
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58611718?
The IUPAC name of CID 58611718 (CID 58611718) is not available.
What is the SMILES notation for CID 58611718?
The canonical SMILES for CID 58611718 is CCSCC(C[CH]C(=O)NC(C)(C)CS(=O)(=O)O)N1CCCC1=O.
What is the InChIKey of CID 58611718?
The InChIKey is PBJIQEUOGMMGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N2O5S2/c1-4-23-10-12(17-9-5-6-14(17)19)7-8-13(18)16-15(2,3)11-24(20,21)22/h8,12H,4-7,9-11H2,1-3H3,(H,16,18)(H,20,21,22).
What are the key properties of CID 58611718?
CID 58611718 has a molecular weight of 379.52 g/mol, XLogP of 1.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58611718 is sourced from PubChem (CID 58611718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).