[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate

C24H22O2S — CID 164783448

IUPAC[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate
SMILESO=COCC(CC(S)C1c2ccccc2-c2ccccc21)c1ccccc1
InChIInChI=1S/C24H22O2S/c25-16-26-15-18(17-8-2-1-3-9-17)14-23(27)24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24/h1-13,16,18,23-24,27H,14-15H2
InChIKeyLIPNRTQQUWUKIS-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.44
Rot. Bonds7

About [4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate

[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate (PubChem CID 164783448) has the molecular formula C24H22O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is [4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate.

Molecular Properties

Compound Name[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate
PubChem CID164783448
Molecular FormulaC24H22O2S
Molecular Weight374.51 g/mol
Exact Mass374.13
IUPAC Name[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate
SMILESO=COCC(CC(S)C1c2ccccc2-c2ccccc21)c1ccccc1
InChIInChI=1S/C24H22O2S/c25-16-26-15-18(17-8-2-1-3-9-17)14-23(27)24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24/h1-13,16,18,23-24,27H,14-15H2
InChIKeyLIPNRTQQUWUKIS-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate
CID 164953327
[(2S)-2-bromo-2-phenylethyl] formate
CID 134934499
[1-(9H-fluoren-9-yl)-3-methylbutyl] formate
CID 91019013
[(1R)-1-(9H-fluoren-9-yl)ethyl] formate
CID 174060552
[2-formyloxy-2-(11H-indeno[2,3-b]quinoxalin-11-yl)ethyl] formate
CID 169031683
9H-fluoren-9-ylmethyl 2-formyloxy-2-phenylacetate
CID 54093307
1-(9H-fluoren-9-yl)pentyl formate
CID 57002475
(4R)-4-(9H-fluoren-9-yl)-4-phenylbutan-2-one
CID 7385778
[1-(9H-fluoren-9-yl)-2-oxopropyl] formate
CID 56631789
3-(2-chloro-2-phenylethyl)-3H-2-benzofuran-1-one
CID 15255317
9H-fluoren-9-ylmethyl 2-formyloxyacetate
CID 54320738
(3S)-3-(9H-fluoren-9-yl)-1,3-diphenylpropan-1-one
CID 139084691

Frequently Asked Questions

What is the IUPAC name of [4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate?
The IUPAC name of [4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate (CID 164783448) is [4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate.
What is the SMILES notation for [4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate?
The canonical SMILES for [4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate is O=COCC(CC(S)C1c2ccccc2-c2ccccc21)c1ccccc1.
What is the InChIKey of [4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate?
The InChIKey is LIPNRTQQUWUKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O2S/c25-16-26-15-18(17-8-2-1-3-9-17)14-23(27)24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24/h1-13,16,18,23-24,27H,14-15H2.
What are the key properties of [4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate?
[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate has a molecular weight of 374.51 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate is sourced from PubChem (CID 164783448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).