N-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide

C9H17NO2S2 — CID 54543919

IUPACN-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide
SMILESCC(=CSSC(C)C)N(C=O)CCO
InChIInChI=1S/C9H17NO2S2/c1-8(2)14-13-6-9(3)10(7-12)4-5-11/h6-8,11H,4-5H2,1-3H3
InChIKeyZFFDDCLIVNAWBS-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.09
Rot. Bonds7

About N-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide

N-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide (PubChem CID 54543919) has the molecular formula C9H17NO2S2 and a molecular weight of 235.37 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide
PubChem CID54543919
Molecular FormulaC9H17NO2S2
Molecular Weight235.37 g/mol
Exact Mass235.07
IUPAC NameN-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide
SMILESCC(=CSSC(C)C)N(C=O)CCO
InChIInChI=1S/C9H17NO2S2/c1-8(2)14-13-6-9(3)10(7-12)4-5-11/h6-8,11H,4-5H2,1-3H3
InChIKeyZFFDDCLIVNAWBS-UHFFFAOYSA-N
XLogP2.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide?
The IUPAC name of N-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide (CID 54543919) is N-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide is CC(=CSSC(C)C)N(C=O)CCO.
What is the InChIKey of N-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide?
The InChIKey is ZFFDDCLIVNAWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2/c1-8(2)14-13-6-9(3)10(7-12)4-5-11/h6-8,11H,4-5H2,1-3H3.
What are the key properties of N-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide?
N-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide has a molecular weight of 235.37 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-[1-(propan-2-yldisulfanyl)prop-1-en-2-yl]formamide is sourced from PubChem (CID 54543919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).