2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid

C16H17NS2 — CID 102586072

IUPAC2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid
SMILESCN(C)C(C(=S)S)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H17NS2/c1-17(2)15(16(18)19)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15H,1-2H3,(H,18,19)
InChIKeyYHSFCAFWOFSZJF-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.21
Rot. Bonds4

About 2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid

2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid (PubChem CID 102586072) has the molecular formula C16H17NS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid.

Molecular Properties

Compound Name2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid
PubChem CID102586072
Molecular FormulaC16H17NS2
Molecular Weight287.45 g/mol
Exact Mass287.08
IUPAC Name2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid
SMILESCN(C)C(C(=S)S)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H17NS2/c1-17(2)15(16(18)19)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15H,1-2H3,(H,18,19)
InChIKeyYHSFCAFWOFSZJF-UHFFFAOYSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-3-(4-phenylphenyl)propan-1-ol
CID 116907655
2-chloro-N,N-dimethyl-1-(4-phenylphenyl)ethanamine
CID 116907421
2-(dimethylamino)-2-(4-phenylphenyl)acetaldehyde
CID 116908630
1-phenyl-4-[4-[1-(4-phenylphenyl)ethyl]phenyl]benzene
CID 174323056
1-(4-phenylphenyl)-3-sulfanylpropane-1,2-diol
CID 170820677
(2R)-N,N-dimethyl-2-(4-phenylphenyl)propan-1-amine
CID 97356699
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea
CID 8903102
N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-phenylbenzamide
CID 8701383
1,4-bis(4-benzhydrylphenyl)benzene;ethane
CID 159665111
(2R)-2-(dimethylamino)-2-(4-hydroxyphenyl)acetic acid
CID 93297353

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid?
The IUPAC name of 2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid (CID 102586072) is 2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid.
What is the SMILES notation for 2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid?
The canonical SMILES for 2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid is CN(C)C(C(=S)S)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid?
The InChIKey is YHSFCAFWOFSZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS2/c1-17(2)15(16(18)19)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15H,1-2H3,(H,18,19).
What are the key properties of 2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid?
2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid has a molecular weight of 287.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-(4-phenylphenyl)ethanedithioic acid is sourced from PubChem (CID 102586072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).