phenacylsulfanyl N-propan-2-ylcarbamodithioate

C12H15NOS3 — CID 110189952

IUPACphenacylsulfanyl N-propan-2-ylcarbamodithioate
SMILESCC(C)NC(=S)SSCC(=O)c1ccccc1
InChIInChI=1S/C12H15NOS3/c1-9(2)13-12(15)17-16-8-11(14)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)
InChIKeySUDLHLRSDPSASC-UHFFFAOYSA-N
MW285.46 g/mol
LogP3.53
Rot. Bonds5

About phenacylsulfanyl N-propan-2-ylcarbamodithioate

phenacylsulfanyl N-propan-2-ylcarbamodithioate (PubChem CID 110189952) has the molecular formula C12H15NOS3 and a molecular weight of 285.46 g/mol. Its IUPAC name is phenacylsulfanyl N-propan-2-ylcarbamodithioate.

Molecular Properties

Compound Namephenacylsulfanyl N-propan-2-ylcarbamodithioate
PubChem CID110189952
Molecular FormulaC12H15NOS3
Molecular Weight285.46 g/mol
Exact Mass285.03
IUPAC Namephenacylsulfanyl N-propan-2-ylcarbamodithioate
SMILESCC(C)NC(=S)SSCC(=O)c1ccccc1
InChIInChI=1S/C12H15NOS3/c1-9(2)13-12(15)17-16-8-11(14)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)
InChIKeySUDLHLRSDPSASC-UHFFFAOYSA-N
XLogP3.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenacylsulfanyl N-butylcarbamodithioate
CID 110192273
(2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid
CID 119238424
(2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid
CID 119369606
2-[2-(dimethylamino)ethylsulfanyl]-1-phenylethanone
CID 59233390
2-ethylsulfanyl-1-phenylethanone
CID 2776060
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
phenacyl N,N-diphenylcarbamodithioate
CID 86113717
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
N-(1-aminopropan-2-yl)-N-methyl-2-phenacylsulfanylacetamide;hydrochloride
CID 119582126
CID 134846948
CID 134846948
CID 68891597
CID 68891597

Frequently Asked Questions

What is the IUPAC name of phenacylsulfanyl N-propan-2-ylcarbamodithioate?
The IUPAC name of phenacylsulfanyl N-propan-2-ylcarbamodithioate (CID 110189952) is phenacylsulfanyl N-propan-2-ylcarbamodithioate.
What is the SMILES notation for phenacylsulfanyl N-propan-2-ylcarbamodithioate?
The canonical SMILES for phenacylsulfanyl N-propan-2-ylcarbamodithioate is CC(C)NC(=S)SSCC(=O)c1ccccc1.
What is the InChIKey of phenacylsulfanyl N-propan-2-ylcarbamodithioate?
The InChIKey is SUDLHLRSDPSASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS3/c1-9(2)13-12(15)17-16-8-11(14)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15).
What are the key properties of phenacylsulfanyl N-propan-2-ylcarbamodithioate?
phenacylsulfanyl N-propan-2-ylcarbamodithioate has a molecular weight of 285.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacylsulfanyl N-propan-2-ylcarbamodithioate is sourced from PubChem (CID 110189952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).