3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane

C8H13PS — CID 89445938

IUPAC3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane
SMILESC#CC1CCCP(C)(=S)C1
InChIInChI=1S/C8H13PS/c1-3-8-5-4-6-9(2,10)7-8/h1,8H,4-7H2,2H3
InChIKeyUXDPGYSNTAGVNG-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.14
Rot. Bonds

About 3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane

3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane (PubChem CID 89445938) has the molecular formula C8H13PS and a molecular weight of 172.23 g/mol. Its IUPAC name is 3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane.

Molecular Properties

Compound Name3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane
PubChem CID89445938
Molecular FormulaC8H13PS
Molecular Weight172.23 g/mol
Exact Mass172.05
IUPAC Name3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane
SMILESC#CC1CCCP(C)(=S)C1
InChIInChI=1S/C8H13PS/c1-3-8-5-4-6-9(2,10)7-8/h1,8H,4-7H2,2H3
InChIKeyUXDPGYSNTAGVNG-UHFFFAOYSA-N
XLogP2.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane?
The IUPAC name of 3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane (CID 89445938) is 3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane.
What is the SMILES notation for 3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane?
The canonical SMILES for 3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane is C#CC1CCCP(C)(=S)C1.
What is the InChIKey of 3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane?
The InChIKey is UXDPGYSNTAGVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13PS/c1-3-8-5-4-6-9(2,10)7-8/h1,8H,4-7H2,2H3.
What are the key properties of 3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane?
3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane has a molecular weight of 172.23 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-methyl-1-sulfanylidene-1λ5-phosphinane is sourced from PubChem (CID 89445938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).