5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine

C6H10NOPS2 — CID 89445893

IUPAC5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine
SMILESC#CC1CSP(=S)(N(C)C)O1
InChIInChI=1S/C6H10NOPS2/c1-4-6-5-11-9(10,8-6)7(2)3/h1,6H,5H2,2-3H3
InChIKeyHDNJONIKCYBSCL-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.54
Rot. Bonds1

About 5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine

5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine (PubChem CID 89445893) has the molecular formula C6H10NOPS2 and a molecular weight of 207.26 g/mol. Its IUPAC name is 5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine.

Molecular Properties

Compound Name5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine
PubChem CID89445893
Molecular FormulaC6H10NOPS2
Molecular Weight207.26 g/mol
Exact Mass206.99
IUPAC Name5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine
SMILESC#CC1CSP(=S)(N(C)C)O1
InChIInChI=1S/C6H10NOPS2/c1-4-6-5-11-9(10,8-6)7(2)3/h1,6H,5H2,2-3H3
InChIKeyHDNJONIKCYBSCL-UHFFFAOYSA-N
XLogP1.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.54
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-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine?
The IUPAC name of 5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine (CID 89445893) is 5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine.
What is the SMILES notation for 5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine?
The canonical SMILES for 5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine is C#CC1CSP(=S)(N(C)C)O1.
What is the InChIKey of 5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine?
The InChIKey is HDNJONIKCYBSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10NOPS2/c1-4-6-5-11-9(10,8-6)7(2)3/h1,6H,5H2,2-3H3.
What are the key properties of 5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine?
5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine has a molecular weight of 207.26 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine is sourced from PubChem (CID 89445893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).