9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate

C27H27NO2S — CID 170492054

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate
SMILESCCSc1cccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C27H27NO2S/c1-2-31-21-12-9-11-20(18-21)10-7-8-17-28-27(29)30-19-26-24-15-5-3-13-22(24)23-14-4-6-16-25(23)26/h3-7,9-16,18,26H,2,8,17,19H2,1H3,(H,28,29)
InChIKeySETWTPIIEXUYQR-UHFFFAOYSA-N
MW429.59 g/mol
LogP6.74
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate (PubChem CID 170492054) has the molecular formula C27H27NO2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate
PubChem CID170492054
Molecular FormulaC27H27NO2S
Molecular Weight429.59 g/mol
Exact Mass429.18
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate
SMILESCCSc1cccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C27H27NO2S/c1-2-31-21-12-9-11-20(18-21)10-7-8-17-28-27(29)30-19-26-24-15-5-3-13-22(24)23-14-4-6-16-25(23)26/h3-7,9-16,18,26H,2,8,17,19H2,1H3,(H,28,29)
InChIKeySETWTPIIEXUYQR-UHFFFAOYSA-N
XLogP6.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate 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

9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate
CID 170492924
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-enyl]carbamate
CID 170491949
9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate
CID 170492239
9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate
CID 170492324
9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
CID 170491745
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]carbamate
CID 170492162
9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate
CID 170493193
1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid
CID 170493030
9H-fluoren-9-ylmethyl N-[4-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170492122
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate (CID 170492054) is 9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate is CCSc1cccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate?
The InChIKey is SETWTPIIEXUYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2S/c1-2-31-21-12-9-11-20(18-21)10-7-8-17-28-27(29)30-19-26-24-15-5-3-13-22(24)23-14-4-6-16-25(23)26/h3-7,9-16,18,26H,2,8,17,19H2,1H3,(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate has a molecular weight of 429.59 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170492054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).