1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione

C18H18S2 — CID 18994097

IUPAC1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione
SMILESCCC(C)c1ccc(C(=S)C(=S)c2ccccc2)cc1
InChIInChI=1S/C18H18S2/c1-3-13(2)14-9-11-16(12-10-14)18(20)17(19)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3
InChIKeyGROKCPGFOIHJGD-UHFFFAOYSA-N
MW298.48 g/mol
LogP5.34
Rot. Bonds5

About 1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione

1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione (PubChem CID 18994097) has the molecular formula C18H18S2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione
PubChem CID18994097
Molecular FormulaC18H18S2
Molecular Weight298.48 g/mol
Exact Mass298.08
IUPAC Name1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione
SMILESCCC(C)c1ccc(C(=S)C(=S)c2ccccc2)cc1
InChIInChI=1S/C18H18S2/c1-3-13(2)14-9-11-16(12-10-14)18(20)17(19)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3
InChIKeyGROKCPGFOIHJGD-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 17153198
benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride
CID 157456534
benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;chloromethane
CID 159084487
1-buta-1,3-dien-2-yl-4-butan-2-ylbenzene
CID 147431279
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride
CID 169424823
1-(4-butan-2-ylphenyl)-2-methyl-2-phenylpropan-1-one
CID 43337805
butan-2-ylbenzene;(4-butan-2-ylphenyl)-trimethylsilane
CID 161102550
1-(4-butan-2-ylphenyl)-N-methyl-1-phenylmethanamine
CID 43483039
4-butan-2-ylaniline;ethane;1-methoxy-4-(1-phenylethenyl)benzene
CID 144623859
(Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135941728
butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride
CID 169426198
butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
CID 162215366

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione (CID 18994097) is 1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione is CCC(C)c1ccc(C(=S)C(=S)c2ccccc2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione?
The InChIKey is GROKCPGFOIHJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18S2/c1-3-13(2)14-9-11-16(12-10-14)18(20)17(19)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione?
1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione has a molecular weight of 298.48 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione is sourced from PubChem (CID 18994097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).