5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide

C7H12NOPS2 — CID 89446062

IUPAC5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide
SMILESC#CC1CSP(=O)(SC)N(C)C1
InChIInChI=1S/C7H12NOPS2/c1-4-7-5-8(2)10(9,11-3)12-6-7/h1,7H,5-6H2,2-3H3
InChIKeyNCGQSBSFLDDAAA-UHFFFAOYSA-N
MW221.29 g/mol
LogP2.39
Rot. Bonds1

About 5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide

5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide (PubChem CID 89446062) has the molecular formula C7H12NOPS2 and a molecular weight of 221.29 g/mol. Its IUPAC name is 5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide
PubChem CID89446062
Molecular FormulaC7H12NOPS2
Molecular Weight221.29 g/mol
Exact Mass221.01
IUPAC Name5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide
SMILESC#CC1CSP(=O)(SC)N(C)C1
InChIInChI=1S/C7H12NOPS2/c1-4-7-5-8(2)10(9,11-3)12-6-7/h1,7H,5-6H2,2-3H3
InChIKeyNCGQSBSFLDDAAA-UHFFFAOYSA-N
XLogP2.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide?
The IUPAC name of 5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide (CID 89446062) is 5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide.
What is the SMILES notation for 5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide?
The canonical SMILES for 5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide is C#CC1CSP(=O)(SC)N(C)C1.
What is the InChIKey of 5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide?
The InChIKey is NCGQSBSFLDDAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NOPS2/c1-4-7-5-8(2)10(9,11-3)12-6-7/h1,7H,5-6H2,2-3H3.
What are the key properties of 5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide?
5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide has a molecular weight of 221.29 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide is sourced from PubChem (CID 89446062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).