(4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate

C25H24O2S — CID 129046871

IUPAC(4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate
SMILESCCCCCSc1ccc(OC(=O)C2=CCc3ccccc32)c2ccccc12
InChIInChI=1S/C25H24O2S/c1-2-3-8-17-28-24-16-15-23(20-11-6-7-12-21(20)24)27-25(26)22-14-13-18-9-4-5-10-19(18)22/h4-7,9-12,14-16H,2-3,8,13,17H2,1H3
InChIKeyIPXQQJLUOOXQMM-UHFFFAOYSA-N
MW388.53 g/mol
LogP6.67
Rot. Bonds7

About (4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate

(4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate (PubChem CID 129046871) has the molecular formula C25H24O2S and a molecular weight of 388.53 g/mol. Its IUPAC name is (4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate.

Molecular Properties

Compound Name(4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate
PubChem CID129046871
Molecular FormulaC25H24O2S
Molecular Weight388.53 g/mol
Exact Mass388.15
IUPAC Name(4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate
SMILESCCCCCSc1ccc(OC(=O)C2=CCc3ccccc32)c2ccccc12
InChIInChI=1S/C25H24O2S/c1-2-3-8-17-28-24-16-15-23(20-11-6-7-12-21(20)24)27-25(26)22-14-13-18-9-4-5-10-19(18)22/h4-7,9-12,14-16H,2-3,8,13,17H2,1H3
InChIKeyIPXQQJLUOOXQMM-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate 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-dodecylsulfanyl-4-methoxynaphthalene
CID 71335030
trimethylsilyl 3H-indene-1-carboxylate
CID 11413616
(4-methylsulfanylnaphthalen-1-yl) benzoate
CID 91703997
ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate
CID 169399543
4-[4-(2-methoxyethoxy)naphthalen-1-yl]sulfanylbutan-1-amine
CID 129309042
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
prop-2-enyl 2-pentylsulfanylbenzoate
CID 70399381
1-butylsulfanyl-4-hydroxyanthracene-9,10-dione
CID 18970642
2-tetracosylsulfanylphenol
CID 139712021
2-anilino-1-(3H-inden-1-yl)propan-1-one
CID 90306934
diethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
CID 15149519
2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 154692254

Frequently Asked Questions

What is the IUPAC name of (4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate?
The IUPAC name of (4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate (CID 129046871) is (4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate.
What is the SMILES notation for (4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate?
The canonical SMILES for (4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate is CCCCCSc1ccc(OC(=O)C2=CCc3ccccc32)c2ccccc12.
What is the InChIKey of (4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate?
The InChIKey is IPXQQJLUOOXQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O2S/c1-2-3-8-17-28-24-16-15-23(20-11-6-7-12-21(20)24)27-25(26)22-14-13-18-9-4-5-10-19(18)22/h4-7,9-12,14-16H,2-3,8,13,17H2,1H3.
What are the key properties of (4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate?
(4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylsulfanylnaphthalen-1-yl) 3H-indene-1-carboxylate is sourced from PubChem (CID 129046871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).