(2,4,6-trimethylphenyl) thiophene-2-carbodithioate

C14H14S3 — CID 816833

IUPAC(2,4,6-trimethylphenyl) thiophene-2-carbodithioate
SMILESCc1cc(C)c(SC(=S)c2cccs2)c(C)c1
InChIInChI=1S/C14H14S3/c1-9-7-10(2)13(11(3)8-9)17-14(15)12-5-4-6-16-12/h4-8H,1-3H3
InChIKeyJHDZAKAEZOEYPA-UHFFFAOYSA-N
MW278.47 g/mol
LogP5.14
Rot. Bonds2

About (2,4,6-trimethylphenyl) thiophene-2-carbodithioate

(2,4,6-trimethylphenyl) thiophene-2-carbodithioate (PubChem CID 816833) has the molecular formula C14H14S3 and a molecular weight of 278.47 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) thiophene-2-carbodithioate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) thiophene-2-carbodithioate
PubChem CID816833
Molecular FormulaC14H14S3
Molecular Weight278.47 g/mol
Exact Mass278.03
IUPAC Name(2,4,6-trimethylphenyl) thiophene-2-carbodithioate
SMILESCc1cc(C)c(SC(=S)c2cccs2)c(C)c1
InChIInChI=1S/C14H14S3/c1-9-7-10(2)13(11(3)8-9)17-14(15)12-5-4-6-16-12/h4-8H,1-3H3
InChIKeyJHDZAKAEZOEYPA-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone
CID 13404184
1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 2826869
(2,4-dimethylphenyl) thiophene-2-carboxylate
CID 13404169
1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
CID 63567770
2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol
CID 19351800
2-thiophen-2-yl-5-[5-(2,4,6-trimethylphenyl)sulfanylthiophen-2-yl]thiophene
CID 102388798
2-(1,2,2-trithiophen-2-ylethenyl)thiophene
CID 15249530
4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-thiophen-2-ylbutanamide
CID 27782894
N-[(5-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 4937653
N-[(4-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 19187838
thiophen-2-yl-bis(2,4,6-trimethylphenyl)borane
CID 70189705
(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate
CID 718567

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) thiophene-2-carbodithioate?
The IUPAC name of (2,4,6-trimethylphenyl) thiophene-2-carbodithioate (CID 816833) is (2,4,6-trimethylphenyl) thiophene-2-carbodithioate.
What is the SMILES notation for (2,4,6-trimethylphenyl) thiophene-2-carbodithioate?
The canonical SMILES for (2,4,6-trimethylphenyl) thiophene-2-carbodithioate is Cc1cc(C)c(SC(=S)c2cccs2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) thiophene-2-carbodithioate?
The InChIKey is JHDZAKAEZOEYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S3/c1-9-7-10(2)13(11(3)8-9)17-14(15)12-5-4-6-16-12/h4-8H,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl) thiophene-2-carbodithioate?
(2,4,6-trimethylphenyl) thiophene-2-carbodithioate has a molecular weight of 278.47 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) thiophene-2-carbodithioate is sourced from PubChem (CID 816833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).