benzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate

C17H19NO3S2 — CID 90352441

IUPACbenzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate
SMILESO=C(OCc1ccccc1)N(CSSCO)Cc1ccccc1
InChIInChI=1S/C17H19NO3S2/c19-14-23-22-13-18(11-15-7-3-1-4-8-15)17(20)21-12-16-9-5-2-6-10-16/h1-10,19H,11-14H2
InChIKeyOXCNBEYFFSJVGI-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.11
Rot. Bonds8

About benzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate

benzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate (PubChem CID 90352441) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate
PubChem CID90352441
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Namebenzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate
SMILESO=C(OCc1ccccc1)N(CSSCO)Cc1ccccc1
InChIInChI=1S/C17H19NO3S2/c19-14-23-22-13-18(11-15-7-3-1-4-8-15)17(20)21-12-16-9-5-2-6-10-16/h1-10,19H,11-14H2
InChIKeyOXCNBEYFFSJVGI-UHFFFAOYSA-N
XLogP4.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.11
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 70968693
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CID 57277230
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
benzyl N-benzyl-N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 132938956
benzyl N-amino-N-benzylcarbamate;hydrochloride
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benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-benzyl-N-[(5-oxooxolan-3-yl)methyl]carbamate
CID 122369065
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate (CID 90352441) is benzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate is O=C(OCc1ccccc1)N(CSSCO)Cc1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate?
The InChIKey is OXCNBEYFFSJVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c19-14-23-22-13-18(11-15-7-3-1-4-8-15)17(20)21-12-16-9-5-2-6-10-16/h1-10,19H,11-14H2.
What are the key properties of benzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate?
benzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate has a molecular weight of 349.48 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate is sourced from PubChem (CID 90352441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).