3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one

C4H8NOPS — CID 163919529

IUPAC3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one
SMILESCC(N)=C(S)C(=O)P
InChIInChI=1S/C4H8NOPS/c1-2(5)3(8)4(6)7/h8H,5,7H2,1H3
InChIKeyBVXMUIQNAWDZRA-UHFFFAOYSA-N
MW149.16 g/mol
LogP0.51
Rot. Bonds1

About 3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one

3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one (PubChem CID 163919529) has the molecular formula C4H8NOPS and a molecular weight of 149.16 g/mol. Its IUPAC name is 3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one.

Molecular Properties

Compound Name3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one
PubChem CID163919529
Molecular FormulaC4H8NOPS
Molecular Weight149.16 g/mol
Exact Mass149.01
IUPAC Name3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one
SMILESCC(N)=C(S)C(=O)P
InChIInChI=1S/C4H8NOPS/c1-2(5)3(8)4(6)7/h8H,5,7H2,1H3
InChIKeyBVXMUIQNAWDZRA-UHFFFAOYSA-N
XLogP0.51
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.16
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

acetamide;carbamothioic S-acid
CID 160740835
(Z)-1-amino-2-phosphanylprop-1-ene-1-thiol
CID 135189673
(E)-1,2-diaminoprop-1-ene-1-thiol
CID 143171578
bis(carbamothioic S-acid);methanethiol
CID 173288560
acetamide
CID 139024037
acetamide;titanium
CID 159756610
CID 87646890
CID 87646890
acetamide;alumane
CID 174673000
acetamide;bismuthane
CID 174469104
carbamothioic S-acid;hafnium
CID 89401322
acetamide;rhodium(2+)
CID 159449063
ethanethioic S-acid;gadolinium
CID 159325834

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one?
The IUPAC name of 3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one (CID 163919529) is 3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one.
What is the SMILES notation for 3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one?
The canonical SMILES for 3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one is CC(N)=C(S)C(=O)P.
What is the InChIKey of 3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one?
The InChIKey is BVXMUIQNAWDZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8NOPS/c1-2(5)3(8)4(6)7/h8H,5,7H2,1H3.
What are the key properties of 3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one?
3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one has a molecular weight of 149.16 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-phosphanyl-2-sulfanylbut-2-en-1-one is sourced from PubChem (CID 163919529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).