CID 166676470

C22H29F2N2O4S2- — CID 166676470

IUPAC—
SMILESCc1nc(C(C)(C)O)sc1/[S-](=O)=N/C(=O)Cc1c(C(C)C)cc(OC(F)F)cc1C(C)C
InChIInChI=1S/C22H29F2N2O4S2/c1-11(2)15-8-14(30-21(23)24)9-16(12(3)4)17(15)10-18(27)26-32(29)19-13(5)25-20(31-19)22(6,7)28/h8-9,11-12,21,28H,10H2,1-7H3/q-1
InChIKeyWKMBUKBWBITNNB-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.80
Rot. Bonds8

About CID 166676470

CID 166676470 (PubChem CID 166676470) has the molecular formula C22H29F2N2O4S2- and a molecular weight of 487.61 g/mol.

Molecular Properties

Compound NameCID 166676470
PubChem CID166676470
Molecular FormulaC22H29F2N2O4S2-
Molecular Weight487.61 g/mol
Exact Mass487.15
IUPAC Name—
SMILESCc1nc(C(C)(C)O)sc1/[S-](=O)=N/C(=O)Cc1c(C(C)C)cc(OC(F)F)cc1C(C)C
InChIInChI=1S/C22H29F2N2O4S2/c1-11(2)15-8-14(30-21(23)24)9-16(12(3)4)17(15)10-18(27)26-32(29)19-13(5)25-20(31-19)22(6,7)28/h8-9,11-12,21,28H,10H2,1-7H3/q-1
InChIKeyWKMBUKBWBITNNB-UHFFFAOYSA-N
XLogP5.80
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166676470?
The IUPAC name of CID 166676470 (CID 166676470) is not available.
What is the SMILES notation for CID 166676470?
The canonical SMILES for CID 166676470 is Cc1nc(C(C)(C)O)sc1/[S-](=O)=N/C(=O)Cc1c(C(C)C)cc(OC(F)F)cc1C(C)C.
What is the InChIKey of CID 166676470?
The InChIKey is WKMBUKBWBITNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N2O4S2/c1-11(2)15-8-14(30-21(23)24)9-16(12(3)4)17(15)10-18(27)26-32(29)19-13(5)25-20(31-19)22(6,7)28/h8-9,11-12,21,28H,10H2,1-7H3/q-1.
What are the key properties of CID 166676470?
CID 166676470 has a molecular weight of 487.61 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166676470 is sourced from PubChem (CID 166676470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).