(3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate

C12H15NOS2 — CID 87669715

IUPAC(3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate
SMILESCC(C)(CSC(=S)c1ccccc1)C(N)=O
InChIInChI=1S/C12H15NOS2/c1-12(2,11(13)14)8-16-10(15)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,13,14)
InChIKeyQJBYKYNRBGMVPU-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.61
Rot. Bonds4

About (3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate

(3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate (PubChem CID 87669715) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate.

Molecular Properties

Compound Name(3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate
PubChem CID87669715
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC Name(3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate
SMILESCC(C)(CSC(=S)c1ccccc1)C(N)=O
InChIInChI=1S/C12H15NOS2/c1-12(2,11(13)14)8-16-10(15)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,13,14)
InChIKeyQJBYKYNRBGMVPU-UHFFFAOYSA-N
XLogP2.61
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl benzenecarbodithioate
CID 578579
[3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate
CID 102283188
2,2-dimethyl-4-phenylsulfanylbutanamide
CID 142130509
(4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate
CID 155346739
S-(benzenecarbonothioyl) ethanethioate
CID 12719718
S-(benzenecarbonothioyl) propanethioate
CID 155123934
butyl benzenecarbodithioate
CID 578502
2,3,3-trimethylbutan-2-yl benzenecarbodithioate
CID 59257508
2-phenylethyl benzenecarbodithioate
CID 23390622
4-(benzenecarbonothioylsulfanyl)pentanoic acid
CID 150724433
2,2-dimethyl-3-methylsulfanylpropanamide
CID 89453216
fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate
CID 144720077

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate?
The IUPAC name of (3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate (CID 87669715) is (3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate.
What is the SMILES notation for (3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate?
The canonical SMILES for (3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate is CC(C)(CSC(=S)c1ccccc1)C(N)=O.
What is the InChIKey of (3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate?
The InChIKey is QJBYKYNRBGMVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS2/c1-12(2,11(13)14)8-16-10(15)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,13,14).
What are the key properties of (3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate?
(3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate has a molecular weight of 253.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate is sourced from PubChem (CID 87669715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).