S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate

C20H21NO3S — CID 23597232

IUPACS-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate
SMILESCC(=O)SCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H21NO3S/c1-14(22)25-12-6-11-21-20(23)24-13-19-17-9-4-2-7-15(17)16-8-3-5-10-18(16)19/h2-5,7-10,19H,6,11-13H2,1H3,(H,21,23)
InChIKeyZQCLCGVAEPKRNB-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.19
Rot. Bonds6

About S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate

S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate (PubChem CID 23597232) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate
PubChem CID23597232
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC NameS-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate
SMILESCC(=O)SCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H21NO3S/c1-14(22)25-12-6-11-21-20(23)24-13-19-17-9-4-2-7-15(17)16-8-3-5-10-18(16)19/h2-5,7-10,19H,6,11-13H2,1H3,(H,21,23)
InChIKeyZQCLCGVAEPKRNB-UHFFFAOYSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate
CID 139936018
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
9H-fluoren-9-ylmethyl N-(9-aminononyl)carbamate;hydrochloride
CID 139208949
9H-fluoren-9-ylmethyl N-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl]carbamate
CID 158408156
9H-fluoren-9-ylmethyl N-(4,4-difluorobutyl)carbamate
CID 164675149
9H-fluoren-9-ylmethyl N-[3-(3-aminopropoxy)propyl]carbamate
CID 142240422
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 21043295
9H-fluoren-9-ylmethyl N-[5-[(2-methylpropan-2-yl)oxy]pentyl]carbamate
CID 176788717

Frequently Asked Questions

What is the IUPAC name of S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate?
The IUPAC name of S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate (CID 23597232) is S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate.
What is the SMILES notation for S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate?
The canonical SMILES for S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate is CC(=O)SCCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate?
The InChIKey is ZQCLCGVAEPKRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-14(22)25-12-6-11-21-20(23)24-13-19-17-9-4-2-7-15(17)16-8-3-5-10-18(16)19/h2-5,7-10,19H,6,11-13H2,1H3,(H,21,23).
What are the key properties of S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate?
S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate has a molecular weight of 355.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate is sourced from PubChem (CID 23597232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).