N-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine

C6H8N2O2S — CID 173430730

IUPACN-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine
SMILESC#CCNC=C(SC)[N+](=O)[O-]
InChIInChI=1S/C6H8N2O2S/c1-3-4-7-5-6(11-2)8(9)10/h1,5,7H,4H2,2H3
InChIKeyZOEIYIMDRLPNIW-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.65
Rot. Bonds4

About N-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine

N-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine (PubChem CID 173430730) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is N-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine.

Molecular Properties

Compound NameN-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine
PubChem CID173430730
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC NameN-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine
SMILESC#CCNC=C(SC)[N+](=O)[O-]
InChIInChI=1S/C6H8N2O2S/c1-3-4-7-5-6(11-2)8(9)10/h1,5,7H,4H2,2H3
InChIKeyZOEIYIMDRLPNIW-UHFFFAOYSA-N
XLogP0.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine?
The IUPAC name of N-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine (CID 173430730) is N-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine.
What is the SMILES notation for N-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine?
The canonical SMILES for N-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine is C#CCNC=C(SC)[N+](=O)[O-].
What is the InChIKey of N-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine?
The InChIKey is ZOEIYIMDRLPNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-3-4-7-5-6(11-2)8(9)10/h1,5,7H,4H2,2H3.
What are the key properties of N-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine?
N-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine has a molecular weight of 172.21 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine is sourced from PubChem (CID 173430730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).