CID 160775681

C13H25FN3O4S- — CID 160775681

IUPAC—
SMILESC=[S-](C)=O.CN(C)C=O.O=CN1CC(F)C1.O=CN1CCC1
InChIInChI=1S/C4H6FNO.C4H7NO.C3H7NO.C2H5OS/c5-4-1-6(2-4)3-7;6-4-5-2-1-3-5;1-4(2)3-5;1-4(2)3/h3-4H,1-2H2;4H,1-3H2;3H,1-2H3;1H2,2H3/q;;;-1
InChIKeyGPFUSJMERVYTOR-UHFFFAOYSA-N
MW338.43 g/mol
LogP-0.64
Rot. Bonds3

About CID 160775681

CID 160775681 (PubChem CID 160775681) has the molecular formula C13H25FN3O4S- and a molecular weight of 338.43 g/mol.

Molecular Properties

Compound NameCID 160775681
PubChem CID160775681
Molecular FormulaC13H25FN3O4S-
Molecular Weight338.43 g/mol
Exact Mass338.16
IUPAC Name—
SMILESC=[S-](C)=O.CN(C)C=O.O=CN1CC(F)C1.O=CN1CCC1
InChIInChI=1S/C4H6FNO.C4H7NO.C3H7NO.C2H5OS/c5-4-1-6(2-4)3-7;6-4-5-2-1-3-5;1-4(2)3-5;1-4(2)3/h3-4H,1-2H2;4H,1-3H2;3H,1-2H3;1H2,2H3/q;;;-1
InChIKeyGPFUSJMERVYTOR-UHFFFAOYSA-N
XLogP-0.64
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160775681?
The IUPAC name of CID 160775681 (CID 160775681) is not available.
What is the SMILES notation for CID 160775681?
The canonical SMILES for CID 160775681 is C=[S-](C)=O.CN(C)C=O.O=CN1CC(F)C1.O=CN1CCC1.
What is the InChIKey of CID 160775681?
The InChIKey is GPFUSJMERVYTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6FNO.C4H7NO.C3H7NO.C2H5OS/c5-4-1-6(2-4)3-7;6-4-5-2-1-3-5;1-4(2)3-5;1-4(2)3/h3-4H,1-2H2;4H,1-3H2;3H,1-2H3;1H2,2H3/q;;;-1.
What are the key properties of CID 160775681?
CID 160775681 has a molecular weight of 338.43 g/mol, XLogP of -0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160775681 is sourced from PubChem (CID 160775681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).