2-aminoethyl N,N-bis(sulfanyl)carbamate

C3H8N2O2S2 — CID 87837441

IUPAC2-aminoethyl N,N-bis(sulfanyl)carbamate
SMILESNCCOC(=O)N(S)S
InChIInChI=1S/C3H8N2O2S2/c4-1-2-7-3(6)5(8)9/h8-9H,1-2,4H2
InChIKeySERCLBOOADONLR-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.07
Rot. Bonds2

About 2-aminoethyl N,N-bis(sulfanyl)carbamate

2-aminoethyl N,N-bis(sulfanyl)carbamate (PubChem CID 87837441) has the molecular formula C3H8N2O2S2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-aminoethyl N,N-bis(sulfanyl)carbamate.

Molecular Properties

Compound Name2-aminoethyl N,N-bis(sulfanyl)carbamate
PubChem CID87837441
Molecular FormulaC3H8N2O2S2
Molecular Weight168.24 g/mol
Exact Mass168.00
IUPAC Name2-aminoethyl N,N-bis(sulfanyl)carbamate
SMILESNCCOC(=O)N(S)S
InChIInChI=1S/C3H8N2O2S2/c4-1-2-7-3(6)5(8)9/h8-9H,1-2,4H2
InChIKeySERCLBOOADONLR-UHFFFAOYSA-N
XLogP0.07
TPSA55.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(sulfanyl)carbamoyloxy]propanoic acid
CID 57010225
pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate
CID 174271508
butyl N,N-bis(sulfanyl)carbamate;nickel
CID 88645134
hexyl N,N-bis(sulfanyl)carbamate
CID 57100182
nickel;octyl N,N-bis(sulfanyl)carbamate
CID 88681051
bis(2-aminoethyl) butanedioate
CID 12073124
2-aminoethyl N-ethyl-N-methylcarbamate
CID 58684517
2-hydroxyprop-2-enyl N,N-bis(sulfanyl)carbamate
CID 87690036
2-aminoethyl 3-cyclopropylpropanoate
CID 174465831
iron;prop-2-enyl N,N-bis(sulfanyl)carbamate
CID 87288667
bis(sulfanyl)carbamoperoxoic acid
CID 174318284
2-aminoethyl carbonate;copper(1+)
CID 174481265

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl N,N-bis(sulfanyl)carbamate?
The IUPAC name of 2-aminoethyl N,N-bis(sulfanyl)carbamate (CID 87837441) is 2-aminoethyl N,N-bis(sulfanyl)carbamate.
What is the SMILES notation for 2-aminoethyl N,N-bis(sulfanyl)carbamate?
The canonical SMILES for 2-aminoethyl N,N-bis(sulfanyl)carbamate is NCCOC(=O)N(S)S.
What is the InChIKey of 2-aminoethyl N,N-bis(sulfanyl)carbamate?
The InChIKey is SERCLBOOADONLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O2S2/c4-1-2-7-3(6)5(8)9/h8-9H,1-2,4H2.
What are the key properties of 2-aminoethyl N,N-bis(sulfanyl)carbamate?
2-aminoethyl N,N-bis(sulfanyl)carbamate has a molecular weight of 168.24 g/mol, XLogP of 0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl N,N-bis(sulfanyl)carbamate is sourced from PubChem (CID 87837441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).