naphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate

C15H17NO2S3 — CID 101047827

IUPACnaphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C15H17NO2S3/c1-3-16(4-2)15(19)20-21(17,18)14-10-9-12-7-5-6-8-13(12)11-14/h5-11H,3-4H2,1-2H3
InChIKeyGZBYGBQYMWILRN-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.89
Rot. Bonds4

About naphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate

naphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate (PubChem CID 101047827) has the molecular formula C15H17NO2S3 and a molecular weight of 339.51 g/mol. Its IUPAC name is naphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Namenaphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate
PubChem CID101047827
Molecular FormulaC15H17NO2S3
Molecular Weight339.51 g/mol
Exact Mass339.04
IUPAC Namenaphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C15H17NO2S3/c1-3-16(4-2)15(19)20-21(17,18)14-10-9-12-7-5-6-8-13(12)11-14/h5-11H,3-4H2,1-2H3
InChIKeyGZBYGBQYMWILRN-UHFFFAOYSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
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

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CID 56731913
2-(2-naphthalen-2-ylsulfonylsulfanylethylsulfanylsulfonyl)naphthalene
CID 581617
N-ethyl-N-(3-hydroxypropyl)naphthalene-2-sulfonamide
CID 115755343
ethyl naphthalene-2-sulfonate;iron
CID 87451141
naphthalene-2-sulfonic acid
CID 8420
methanesulfonic acid;naphthalene-2-sulfonic acid
CID 87841078
naphthalene-2-sulfonic acid;zinc
CID 87263273
CID 87246277
CID 87246277
CID 88530425
CID 88530425
N-[2-(diethylamino)ethyl]naphthalene-2-sulfonamide
CID 8716562
(E)-N,N-diethyl-3-naphthalen-2-ylsulfonylprop-2-en-1-amine
CID 17290663
Dispersing Agent NNO
CID 156594502

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate?
The IUPAC name of naphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate (CID 101047827) is naphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate.
What is the SMILES notation for naphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate?
The canonical SMILES for naphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate?
The InChIKey is GZBYGBQYMWILRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S3/c1-3-16(4-2)15(19)20-21(17,18)14-10-9-12-7-5-6-8-13(12)11-14/h5-11H,3-4H2,1-2H3.
What are the key properties of naphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate?
naphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate has a molecular weight of 339.51 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-ylsulfonyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 101047827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).