CID 161319599

C17H17NO3S — CID 161319599

IUPAC—
SMILESO=C(O)c1ccccc1.O=C=C1C=CC=CC1C1NCCS1
InChIInChI=1S/C10H11NOS.C7H6O2/c12-7-8-3-1-2-4-9(8)10-11-5-6-13-10;8-7(9)6-4-2-1-3-5-6/h1-4,9-11H,5-6H2;1-5H,(H,8,9)
InChIKeyVJYSANLRPRIJBA-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.53
Rot. Bonds2

About CID 161319599

CID 161319599 (PubChem CID 161319599) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol.

Molecular Properties

Compound NameCID 161319599
PubChem CID161319599
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name—
SMILESO=C(O)c1ccccc1.O=C=C1C=CC=CC1C1NCCS1
InChIInChI=1S/C10H11NOS.C7H6O2/c12-7-8-3-1-2-4-9(8)10-11-5-6-13-10;8-7(9)6-4-2-1-3-5-6/h1-4,9-11H,5-6H2;1-5H,(H,8,9)
InChIKeyVJYSANLRPRIJBA-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161319599?
The IUPAC name of CID 161319599 (CID 161319599) is not available.
What is the SMILES notation for CID 161319599?
The canonical SMILES for CID 161319599 is O=C(O)c1ccccc1.O=C=C1C=CC=CC1C1NCCS1.
What is the InChIKey of CID 161319599?
The InChIKey is VJYSANLRPRIJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS.C7H6O2/c12-7-8-3-1-2-4-9(8)10-11-5-6-13-10;8-7(9)6-4-2-1-3-5-6/h1-4,9-11H,5-6H2;1-5H,(H,8,9).
What are the key properties of CID 161319599?
CID 161319599 has a molecular weight of 315.39 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161319599 is sourced from PubChem (CID 161319599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).