4-amino-1-trityloxybutane-2-thione

C23H23NOS — CID 138617912

IUPAC4-amino-1-trityloxybutane-2-thione
SMILESNCCC(=S)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NOS/c24-17-16-22(26)18-25-23(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15H,16-18,24H2
InChIKeyROUXKCOGIKKWFM-UHFFFAOYSA-N
MW361.51 g/mol
LogP4.71
Rot. Bonds8

About 4-amino-1-trityloxybutane-2-thione

4-amino-1-trityloxybutane-2-thione (PubChem CID 138617912) has the molecular formula C23H23NOS and a molecular weight of 361.51 g/mol. Its IUPAC name is 4-amino-1-trityloxybutane-2-thione.

Molecular Properties

Compound Name4-amino-1-trityloxybutane-2-thione
PubChem CID138617912
Molecular FormulaC23H23NOS
Molecular Weight361.51 g/mol
Exact Mass361.15
IUPAC Name4-amino-1-trityloxybutane-2-thione
SMILESNCCC(=S)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NOS/c24-17-16-22(26)18-25-23(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15H,16-18,24H2
InChIKeyROUXKCOGIKKWFM-UHFFFAOYSA-N
XLogP4.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

trityloxymethanamine
CID 59526425
(2S)-4-amino-1-trityloxybutan-2-ol
CID 11393893
(2R)-1-amino-4-trityloxybutan-2-ol
CID 69243121
1,5-ditrityloxypentan-3-ol
CID 140507927
O-trityl ethanethioate
CID 3057355
2-[(2-methylphenyl)-diphenylmethoxy]ethanamine
CID 67428096
heptakis([diphenyl(propoxy)methyl]benzene);2-trityloxyethanol
CID 159570808
2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 54065876
4-amino-N-[(2R)-2-hydroxy-4-trityloxybutyl]butanamide
CID 21023353
methyl (2S)-2-hydroxy-3-trityloxypropanoate
CID 11760225
2-methylidene-3-(trityloxymethyl)cyclopentan-1-ol
CID 141267645
(1S,4R)-4-(trityloxymethyl)cyclopent-2-en-1-ol
CID 10021190

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-trityloxybutane-2-thione?
The IUPAC name of 4-amino-1-trityloxybutane-2-thione (CID 138617912) is 4-amino-1-trityloxybutane-2-thione.
What is the SMILES notation for 4-amino-1-trityloxybutane-2-thione?
The canonical SMILES for 4-amino-1-trityloxybutane-2-thione is NCCC(=S)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-amino-1-trityloxybutane-2-thione?
The InChIKey is ROUXKCOGIKKWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NOS/c24-17-16-22(26)18-25-23(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15H,16-18,24H2.
What are the key properties of 4-amino-1-trityloxybutane-2-thione?
4-amino-1-trityloxybutane-2-thione has a molecular weight of 361.51 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-trityloxybutane-2-thione is sourced from PubChem (CID 138617912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).