[nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol

C38H31NOS2 — CID 159261235

IUPAC[nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol
SMILESO=NSC(c1ccccc1)(c1ccccc1)c1ccccc1.SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H15NOS.C19H16S/c21-20-22-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H;1-15,20H
InChIKeyKWNMWVFXTLUMSW-UHFFFAOYSA-N
MW581.81 g/mol
LogP10.30
Rot. Bonds8

About [nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol

[nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol (PubChem CID 159261235) has the molecular formula C38H31NOS2 and a molecular weight of 581.81 g/mol. Its IUPAC name is [nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol.

Molecular Properties

Compound Name[nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol
PubChem CID159261235
Molecular FormulaC38H31NOS2
Molecular Weight581.81 g/mol
Exact Mass581.18
IUPAC Name[nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol
SMILESO=NSC(c1ccccc1)(c1ccccc1)c1ccccc1.SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H15NOS.C19H16S/c21-20-22-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H;1-15,20H
InChIKeyKWNMWVFXTLUMSW-UHFFFAOYSA-N
XLogP10.30
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.81
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol?
The IUPAC name of [nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol (CID 159261235) is [nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol.
What is the SMILES notation for [nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol?
The canonical SMILES for [nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol is O=NSC(c1ccccc1)(c1ccccc1)c1ccccc1.SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol?
The InChIKey is KWNMWVFXTLUMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NOS.C19H16S/c21-20-22-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H;1-15,20H.
What are the key properties of [nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol?
[nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol has a molecular weight of 581.81 g/mol, XLogP of 10.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol is sourced from PubChem (CID 159261235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).