S-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate

C23H15NOS — CID 140566250

IUPACS-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate
SMILESN#CCSC(=O)C12CC=CC1=Cc1c2ccc2c1ccc1ccccc12
InChIInChI=1S/C23H15NOS/c24-12-13-26-22(25)23-11-3-5-16(23)14-20-19-8-7-15-4-1-2-6-17(15)18(19)9-10-21(20)23/h1-10,14H,11,13H2
InChIKeyQDPPLIHMQOHHED-UHFFFAOYSA-N
MW353.45 g/mol
LogP5.37
Rot. Bonds2

About S-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate

S-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate (PubChem CID 140566250) has the molecular formula C23H15NOS and a molecular weight of 353.45 g/mol. Its IUPAC name is S-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate.

Molecular Properties

Compound NameS-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate
PubChem CID140566250
Molecular FormulaC23H15NOS
Molecular Weight353.45 g/mol
Exact Mass353.09
IUPAC NameS-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate
SMILESN#CCSC(=O)C12CC=CC1=Cc1c2ccc2c1ccc1ccccc12
InChIInChI=1S/C23H15NOS/c24-12-13-26-22(25)23-11-3-5-16(23)14-20-19-8-7-15-4-1-2-6-17(15)18(19)9-10-21(20)23/h1-10,14H,11,13H2
InChIKeyQDPPLIHMQOHHED-UHFFFAOYSA-N
XLogP5.37
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.45
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-2H-phenanthren-1-ol
CID 139664948
1-methyl-3,4-dihydro-2H-chrysen-1-ol
CID 174353306
acetic acid;chrysene
CID 175201446
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
chrysene;iron
CID 157379031
phthalic acid;1,2,3,4-tetrahydrochrysene
CID 174257293
1,1-dimethyl-2H-naphthalene;1,2,3,4-tetrahydrochrysene
CID 174358601
2H-picene-4a-carboxylic acid
CID 91318998
cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid
CID 87630571
1,1-dimethyl-3,4-dihydro-2H-chrysene
CID 174256276

Frequently Asked Questions

What is the IUPAC name of S-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate?
The IUPAC name of S-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate (CID 140566250) is S-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate.
What is the SMILES notation for S-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate?
The canonical SMILES for S-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate is N#CCSC(=O)C12CC=CC1=Cc1c2ccc2c1ccc1ccccc12.
What is the InChIKey of S-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate?
The InChIKey is QDPPLIHMQOHHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NOS/c24-12-13-26-22(25)23-11-3-5-16(23)14-20-19-8-7-15-4-1-2-6-17(15)18(19)9-10-21(20)23/h1-10,14H,11,13H2.
What are the key properties of S-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate?
S-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate has a molecular weight of 353.45 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(cyanomethyl) pentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),2(9),3,5,10,13,15,17,19-nonaene-8-carbothioate is sourced from PubChem (CID 140566250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).