N-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide

C6H15ClNO3PS2 — CID 54521959

IUPACN-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide
SMILESCCC(C)SP(=O)(Cl)N(C)S(C)(=O)=O
InChIInChI=1S/C6H15ClNO3PS2/c1-5-6(2)13-12(7,9)8(3)14(4,10)11/h6H,5H2,1-4H3
InChIKeyYQLBQGWEICNBAL-UHFFFAOYSA-N
MW279.75 g/mol
LogP2.76
Rot. Bonds5

About N-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide

N-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide (PubChem CID 54521959) has the molecular formula C6H15ClNO3PS2 and a molecular weight of 279.75 g/mol. Its IUPAC name is N-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide
PubChem CID54521959
Molecular FormulaC6H15ClNO3PS2
Molecular Weight279.75 g/mol
Exact Mass278.99
IUPAC NameN-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide
SMILESCCC(C)SP(=O)(Cl)N(C)S(C)(=O)=O
InChIInChI=1S/C6H15ClNO3PS2/c1-5-6(2)13-12(7,9)8(3)14(4,10)11/h6H,5H2,1-4H3
InChIKeyYQLBQGWEICNBAL-UHFFFAOYSA-N
XLogP2.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide
CID 54321009
N-[[butan-2-ylsulfanyl(ethyl)phosphoryl]-methylsulfamoyl]-N-methylmethanamine
CID 86742742
N-[butan-2-yl(ethyl)phosphoryl]-N-methylmethanesulfonamide
CID 71336049
N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide
CID 54522365
N-[butan-2-ylsulfanyl(methyl)phosphinothioyl]-N-ethylformamide
CID 117061131
(2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane
CID 22811655
N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide
CID 88784059
2-[chloro(ethyl)phosphoryl]sulfanylpropane
CID 88693178
N-[butan-2-ylsulfanyl(methyl)phosphinothioyl]-N-propylformamide
CID 117061132
2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane
CID 13343966
2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid
CID 88776343
N-[butan-2-ylsulfanyl(ethylamino)phosphoryl]-N-ethylformamide
CID 54113607

Frequently Asked Questions

What is the IUPAC name of N-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide?
The IUPAC name of N-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide (CID 54521959) is N-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide is CCC(C)SP(=O)(Cl)N(C)S(C)(=O)=O.
What is the InChIKey of N-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide?
The InChIKey is YQLBQGWEICNBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15ClNO3PS2/c1-5-6(2)13-12(7,9)8(3)14(4,10)11/h6H,5H2,1-4H3.
What are the key properties of N-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide?
N-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide has a molecular weight of 279.75 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide is sourced from PubChem (CID 54521959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).