tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate

C14H21NO4S2 — CID 166132393

IUPACtert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCSS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S2/c1-14(2,3)19-13(16)15-10-7-11-20-21(17,18)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,15,16)
InChIKeyTYWAVKCVZDCIQF-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate

tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate (PubChem CID 166132393) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate
PubChem CID166132393
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Nametert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCSS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S2/c1-14(2,3)19-13(16)15-10-7-11-20-21(17,18)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,15,16)
InChIKeyTYWAVKCVZDCIQF-UHFFFAOYSA-N
XLogP3.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54348171
tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate
CID 141090207
tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
CID 118908988
tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate
CID 66727891
tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate
CID 155797186
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate (CID 166132393) is tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate is CC(C)(C)OC(=O)NCCCSS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate?
The InChIKey is TYWAVKCVZDCIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-14(2,3)19-13(16)15-10-7-11-20-21(17,18)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate?
tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate has a molecular weight of 331.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate is sourced from PubChem (CID 166132393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).