(Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate

C22H26S2-2 — CID 102081798

IUPAC(Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate
SMILESCC(C)(C)c1ccc(/C([S-])=C(/[S-])c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28S2/c1-21(2,3)17-11-7-15(8-12-17)19(23)20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14,23-24H,1-6H3/p-2/b20-19-
InChIKeyDXMGKNHYZKWOIA-VXPUYCOJSA-L
MW354.58 g/mol
LogP6.20
Rot. Bonds2

About (Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate

(Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate (PubChem CID 102081798) has the molecular formula C22H26S2-2 and a molecular weight of 354.58 g/mol. Its IUPAC name is (Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate.

Molecular Properties

Compound Name(Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate
PubChem CID102081798
Molecular FormulaC22H26S2-2
Molecular Weight354.58 g/mol
Exact Mass354.15
IUPAC Name(Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate
SMILESCC(C)(C)c1ccc(/C([S-])=C(/[S-])c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28S2/c1-21(2,3)17-11-7-15(8-12-17)19(23)20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14,23-24H,1-6H3/p-2/b20-19-
InChIKeyDXMGKNHYZKWOIA-VXPUYCOJSA-L
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-tert-butylbenzoic acid;copper
CID 67780260
1-tert-butyl-4-[3-(4-tert-butylphenyl)buta-1,3-dien-2-yl]benzene
CID 102332015
magnesium;4-tert-butylbenzoate;hydroxide
CID 139776214
(4-tert-butylbenzoyl)-methanidylazanium
CID 58832491
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
[amino-(4-tert-butylphenyl)methylidene]azanium
CID 6346947
CID 157428380
CID 157428380
1-tert-butyl-4-[(E)-4-(4-tert-butylphenyl)hex-3-en-3-yl]benzene
CID 23369110
2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione
CID 15471929
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087
CID 87905685
CID 87905685

Frequently Asked Questions

What is the IUPAC name of (Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate?
The IUPAC name of (Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate (CID 102081798) is (Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate.
What is the SMILES notation for (Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate?
The canonical SMILES for (Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate is CC(C)(C)c1ccc(/C([S-])=C(/[S-])c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate?
The InChIKey is DXMGKNHYZKWOIA-VXPUYCOJSA-L. The full InChI is InChI=1S/C22H28S2/c1-21(2,3)17-11-7-15(8-12-17)19(23)20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14,23-24H,1-6H3/p-2/b20-19-.
What are the key properties of (Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate?
(Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate has a molecular weight of 354.58 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate is sourced from PubChem (CID 102081798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).