2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate

C8H16N2O3S2 — CID 145262173

IUPAC2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate
SMILESCSSCCOC(=O)NNC(=O)C(C)C
InChIInChI=1S/C8H16N2O3S2/c1-6(2)7(11)9-10-8(12)13-4-5-15-14-3/h6H,4-5H2,1-3H3,(H,9,11)(H,10,12)
InChIKeyYFPYBOCOSTYNBW-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.41
Rot. Bonds5

About 2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate

2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate (PubChem CID 145262173) has the molecular formula C8H16N2O3S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate.

Molecular Properties

Compound Name2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate
PubChem CID145262173
Molecular FormulaC8H16N2O3S2
Molecular Weight252.36 g/mol
Exact Mass252.06
IUPAC Name2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate
SMILESCSSCCOC(=O)NNC(=O)C(C)C
InChIInChI=1S/C8H16N2O3S2/c1-6(2)7(11)9-10-8(12)13-4-5-15-14-3/h6H,4-5H2,1-3H3,(H,9,11)(H,10,12)
InChIKeyYFPYBOCOSTYNBW-UHFFFAOYSA-N
XLogP1.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(methyldisulfanyl)ethyl 2-methylpropanoate
CID 160539499
2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate
CID 102048160
(2-methylpropanoylamino)urea
CID 60704517
carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane
CID 162116381
(3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one
CID 134600091
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate
CID 122630071
3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid
CID 89040713
2-methylsulfanylethyl (2R)-2-hydroxypropanoate
CID 130750231
N-(2-methoxyethoxy)-2-methylpropanamide
CID 58861228
(2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide
CID 175615257
2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate
CID 158543968

Frequently Asked Questions

What is the IUPAC name of 2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate?
The IUPAC name of 2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate (CID 145262173) is 2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate.
What is the SMILES notation for 2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate?
The canonical SMILES for 2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate is CSSCCOC(=O)NNC(=O)C(C)C.
What is the InChIKey of 2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate?
The InChIKey is YFPYBOCOSTYNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S2/c1-6(2)7(11)9-10-8(12)13-4-5-15-14-3/h6H,4-5H2,1-3H3,(H,9,11)(H,10,12).
What are the key properties of 2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate?
2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate has a molecular weight of 252.36 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate is sourced from PubChem (CID 145262173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).