S-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate

C19H18OS — CID 91716875

IUPACS-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate
SMILESO=C(SCc1cccc2ccccc12)C1CC2C=CC1C2
InChIInChI=1S/C19H18OS/c20-19(18-11-13-8-9-15(18)10-13)21-12-16-6-3-5-14-4-1-2-7-17(14)16/h1-9,13,15,18H,10-12H2
InChIKeyZXAHDLICVRNSFQ-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.81
Rot. Bonds3

About S-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate

S-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate (PubChem CID 91716875) has the molecular formula C19H18OS and a molecular weight of 294.42 g/mol. Its IUPAC name is S-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate.

Molecular Properties

Compound NameS-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate
PubChem CID91716875
Molecular FormulaC19H18OS
Molecular Weight294.42 g/mol
Exact Mass294.11
IUPAC NameS-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate
SMILESO=C(SCc1cccc2ccccc12)C1CC2C=CC1C2
InChIInChI=1S/C19H18OS/c20-19(18-11-13-8-9-15(18)10-13)21-12-16-6-3-5-14-4-1-2-7-17(14)16/h1-9,13,15,18H,10-12H2
InChIKeyZXAHDLICVRNSFQ-UHFFFAOYSA-N
XLogP4.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-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

bis(naphthalen-1-ylmethylsulfanyl)methanethione
CID 89023581
(Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile
CID 131858418
1-(2-methylcyclopropyl)-2-naphthalen-1-ylethanone
CID 61055472
phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11784245
N-[(4-aminophenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 116649982
N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)naphthalene-1-carboxamide
CID 5122775
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone
CID 91694325
(1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98384572
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221

Frequently Asked Questions

What is the IUPAC name of S-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate?
The IUPAC name of S-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate (CID 91716875) is S-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate.
What is the SMILES notation for S-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate?
The canonical SMILES for S-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate is O=C(SCc1cccc2ccccc12)C1CC2C=CC1C2.
What is the InChIKey of S-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate?
The InChIKey is ZXAHDLICVRNSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18OS/c20-19(18-11-13-8-9-15(18)10-13)21-12-16-6-3-5-14-4-1-2-7-17(14)16/h1-9,13,15,18H,10-12H2.
What are the key properties of S-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate?
S-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate has a molecular weight of 294.42 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate is sourced from PubChem (CID 91716875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).