methyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium

C8H11NPS2+ — CID 89441980

IUPACmethyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium
SMILESC#CC(S)C(C#C)N(C)[P+](C)=S
InChIInChI=1S/C8H10NPS2/c1-5-7(8(11)6-2)9(3)10(4)12/h1-2,7-8H,3-4H3/p+1
InChIKeyFGRRNZGVANTCPM-UHFFFAOYSA-O
MW216.29 g/mol
LogP1.34
Rot. Bonds3

About methyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium

methyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium (PubChem CID 89441980) has the molecular formula C8H11NPS2+ and a molecular weight of 216.29 g/mol. Its IUPAC name is methyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium.

Molecular Properties

Compound Namemethyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium
PubChem CID89441980
Molecular FormulaC8H11NPS2+
Molecular Weight216.29 g/mol
Exact Mass216.01
IUPAC Namemethyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium
SMILESC#CC(S)C(C#C)N(C)[P+](C)=S
InChIInChI=1S/C8H10NPS2/c1-5-7(8(11)6-2)9(3)10(4)12/h1-2,7-8H,3-4H3/p+1
InChIKeyFGRRNZGVANTCPM-UHFFFAOYSA-O
XLogP1.34
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium?
The IUPAC name of methyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium (CID 89441980) is methyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium.
What is the SMILES notation for methyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium?
The canonical SMILES for methyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium is C#CC(S)C(C#C)N(C)[P+](C)=S.
What is the InChIKey of methyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium?
The InChIKey is FGRRNZGVANTCPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10NPS2/c1-5-7(8(11)6-2)9(3)10(4)12/h1-2,7-8H,3-4H3/p+1.
What are the key properties of methyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium?
methyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium has a molecular weight of 216.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[methyl(4-sulfanylhexa-1,5-diyn-3-yl)amino]-sulfanylidenephosphanium is sourced from PubChem (CID 89441980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).