4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine

C8H14NOPS — CID 89446008

IUPAC4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine
SMILESC#CC1CCOP(=S)(N(C)C)C1
InChIInChI=1S/C8H14NOPS/c1-4-8-5-6-10-11(12,7-8)9(2)3/h1,8H,5-7H2,2-3H3
InChIKeyNCKMHCCSERDYQT-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.53
Rot. Bonds1

About 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine

4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine (PubChem CID 89446008) has the molecular formula C8H14NOPS and a molecular weight of 203.25 g/mol. Its IUPAC name is 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine.

Molecular Properties

Compound Name4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine
PubChem CID89446008
Molecular FormulaC8H14NOPS
Molecular Weight203.25 g/mol
Exact Mass203.05
IUPAC Name4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine
SMILESC#CC1CCOP(=S)(N(C)C)C1
InChIInChI=1S/C8H14NOPS/c1-4-8-5-6-10-11(12,7-8)9(2)3/h1,8H,5-7H2,2-3H3
InChIKeyNCKMHCCSERDYQT-UHFFFAOYSA-N
XLogP1.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide
CID 89445921
3-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phospholane
CID 89441927
4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane
CID 89445994
3-ethynyl-1-methyl-1λ5-phospholane 1-oxide
CID 89445711
4-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phosphinane
CID 89441929
5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine
CID 89445893
3,4-diethynyl-N,N-dimethyl-1-oxo-1λ5-phospholan-1-amine
CID 89446688
4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 89445968
1-ethynyl-3-propan-2-ylcyclobutane
CID 176753100
trans-(1R,3R)-1,3-diethynylcyclohexane
CID 45079190
4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide
CID 88889732
4-ethynyl-N,N,1,3-tetramethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine
CID 89445785

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine?
The IUPAC name of 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine (CID 89446008) is 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine.
What is the SMILES notation for 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine?
The canonical SMILES for 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine is C#CC1CCOP(=S)(N(C)C)C1.
What is the InChIKey of 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine?
The InChIKey is NCKMHCCSERDYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NOPS/c1-4-8-5-6-10-11(12,7-8)9(2)3/h1,8H,5-7H2,2-3H3.
What are the key properties of 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine?
4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine has a molecular weight of 203.25 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine is sourced from PubChem (CID 89446008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).