tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate

C15H22O2S — CID 157400335

IUPACtert-butyl (3S)-3-benzyl-4-sulfanylbutanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CS)Cc1ccccc1
InChIInChI=1S/C15H22O2S/c1-15(2,3)17-14(16)10-13(11-18)9-12-7-5-4-6-8-12/h4-8,13,18H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyICGNFKKBJKWZBK-ZDUSSCGKSA-N
MW266.41 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate

tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate (PubChem CID 157400335) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-benzyl-4-sulfanylbutanoate
PubChem CID157400335
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Nametert-butyl (3S)-3-benzyl-4-sulfanylbutanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CS)Cc1ccccc1
InChIInChI=1S/C15H22O2S/c1-15(2,3)17-14(16)10-13(11-18)9-12-7-5-4-6-8-12/h4-8,13,18H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyICGNFKKBJKWZBK-ZDUSSCGKSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate
CID 122388224
tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate
CID 157153088
3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane
CID 143819489
tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate
CID 10870620
tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate
CID 144615323
7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
CID 58234339
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 160861427
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 45101145

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate?
The IUPAC name of tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate (CID 157400335) is tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate.
What is the SMILES notation for tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate?
The canonical SMILES for tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate is CC(C)(C)OC(=O)C[C@@H](CS)Cc1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate?
The InChIKey is ICGNFKKBJKWZBK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22O2S/c1-15(2,3)17-14(16)10-13(11-18)9-12-7-5-4-6-8-12/h4-8,13,18H,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate?
tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate has a molecular weight of 266.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate is sourced from PubChem (CID 157400335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).