benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid

C31H42N2O9S3 — CID 159519892

IUPACbenzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid
SMILESCC(=O)S.CC(=O)SC1CCN(C(=O)OCc2ccccc2)CC1.CS(=O)(=O)OC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H19NO3S.C14H19NO5S.C2H4OS/c1-12(17)20-14-7-9-16(10-8-14)15(18)19-11-13-5-3-2-4-6-13;1-21(17,18)20-13-7-9-15(10-8-13)14(16)19-11-12-5-3-2-4-6-12;1-2(3)4/h2-6,14H,7-11H2,1H3;2-6,13H,7-11H2,1H3;1H3,(H,3,4)
InChIKeyMBRCHFXGGTUMAY-UHFFFAOYSA-N
MW682.88 g/mol
LogP5.29
Rot. Bonds7

About benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid

benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid (PubChem CID 159519892) has the molecular formula C31H42N2O9S3 and a molecular weight of 682.88 g/mol. Its IUPAC name is benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid.

Molecular Properties

Compound Namebenzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid
PubChem CID159519892
Molecular FormulaC31H42N2O9S3
Molecular Weight682.88 g/mol
Exact Mass682.21
IUPAC Namebenzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid
SMILESCC(=O)S.CC(=O)SC1CCN(C(=O)OCc2ccccc2)CC1.CS(=O)(=O)OC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H19NO3S.C14H19NO5S.C2H4OS/c1-12(17)20-14-7-9-16(10-8-14)15(18)19-11-13-5-3-2-4-6-13;1-21(17,18)20-13-7-9-15(10-8-13)14(16)19-11-12-5-3-2-4-6-12;1-2(3)4/h2-6,14H,7-11H2,1H3;2-6,13H,7-11H2,1H3;1H3,(H,3,4)
InChIKeyMBRCHFXGGTUMAY-UHFFFAOYSA-N
XLogP5.29
TPSA136.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.88
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 59142667
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CID 163827894
benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 86748633
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 175398189
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
CID 177452259
benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate
CID 146241929
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate
CID 166078074

Frequently Asked Questions

What is the IUPAC name of benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid?
The IUPAC name of benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid (CID 159519892) is benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid.
What is the SMILES notation for benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid?
The canonical SMILES for benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid is CC(=O)S.CC(=O)SC1CCN(C(=O)OCc2ccccc2)CC1.CS(=O)(=O)OC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid?
The InChIKey is MBRCHFXGGTUMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S.C14H19NO5S.C2H4OS/c1-12(17)20-14-7-9-16(10-8-14)15(18)19-11-13-5-3-2-4-6-13;1-21(17,18)20-13-7-9-15(10-8-13)14(16)19-11-12-5-3-2-4-6-12;1-2(3)4/h2-6,14H,7-11H2,1H3;2-6,13H,7-11H2,1H3;1H3,(H,3,4).
What are the key properties of benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid?
benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid has a molecular weight of 682.88 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid is sourced from PubChem (CID 159519892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).