S-pyridin-2-yl naphthalene-1-carbothioate

C16H11NOS — CID 139250880

IUPACS-pyridin-2-yl naphthalene-1-carbothioate
SMILESO=C(Sc1ccccn1)c1cccc2ccccc12
InChIInChI=1S/C16H11NOS/c18-16(19-15-10-3-4-11-17-15)14-9-5-7-12-6-1-2-8-13(12)14/h1-11H
InChIKeyNCBGGICDSMCPKP-UHFFFAOYSA-N
MW265.34 g/mol
LogP4.17
Rot. Bonds2

About S-pyridin-2-yl naphthalene-1-carbothioate

S-pyridin-2-yl naphthalene-1-carbothioate (PubChem CID 139250880) has the molecular formula C16H11NOS and a molecular weight of 265.34 g/mol. Its IUPAC name is S-pyridin-2-yl naphthalene-1-carbothioate.

Molecular Properties

Compound NameS-pyridin-2-yl naphthalene-1-carbothioate
PubChem CID139250880
Molecular FormulaC16H11NOS
Molecular Weight265.34 g/mol
Exact Mass265.06
IUPAC NameS-pyridin-2-yl naphthalene-1-carbothioate
SMILESO=C(Sc1ccccn1)c1cccc2ccccc12
InChIInChI=1S/C16H11NOS/c18-16(19-15-10-3-4-11-17-15)14-9-5-7-12-6-1-2-8-13(12)14/h1-11H
InChIKeyNCBGGICDSMCPKP-UHFFFAOYSA-N
XLogP4.17
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl naphthalene-1-carbothioate?
The IUPAC name of S-pyridin-2-yl naphthalene-1-carbothioate (CID 139250880) is S-pyridin-2-yl naphthalene-1-carbothioate.
What is the SMILES notation for S-pyridin-2-yl naphthalene-1-carbothioate?
The canonical SMILES for S-pyridin-2-yl naphthalene-1-carbothioate is O=C(Sc1ccccn1)c1cccc2ccccc12.
What is the InChIKey of S-pyridin-2-yl naphthalene-1-carbothioate?
The InChIKey is NCBGGICDSMCPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NOS/c18-16(19-15-10-3-4-11-17-15)14-9-5-7-12-6-1-2-8-13(12)14/h1-11H.
What are the key properties of S-pyridin-2-yl naphthalene-1-carbothioate?
S-pyridin-2-yl naphthalene-1-carbothioate has a molecular weight of 265.34 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl naphthalene-1-carbothioate is sourced from PubChem (CID 139250880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).