6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione

C12H16S2 — CID 58245006

IUPAC6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione
SMILESCC(C)(C)C1=CC2SC(=S)CC2C=C1
InChIInChI=1S/C12H16S2/c1-12(2,3)9-5-4-8-6-11(13)14-10(8)7-9/h4-5,7-8,10H,6H2,1-3H3
InChIKeyOUYBDAJFCJFNEK-UHFFFAOYSA-N
MW224.39 g/mol
LogP3.98
Rot. Bonds

About 6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione

6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione (PubChem CID 58245006) has the molecular formula C12H16S2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione.

Molecular Properties

Compound Name6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione
PubChem CID58245006
Molecular FormulaC12H16S2
Molecular Weight224.39 g/mol
Exact Mass224.07
IUPAC Name6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione
SMILESCC(C)(C)C1=CC2SC(=S)CC2C=C1
InChIInChI=1S/C12H16S2/c1-12(2,3)9-5-4-8-6-11(13)14-10(8)7-9/h4-5,7-8,10H,6H2,1-3H3
InChIKeyOUYBDAJFCJFNEK-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,3a,7a-Tetrahydro-1-benzothiophene
CID 19417554
Tetrahydrobenzothiophene
CID 19831276
1,3,3a,4-Tetrahydro-2-benzothiophene
CID 23345412
4-Methyl-2,3,3a,7a-tetrahydro-1-benzothiophene
CID 54070444
3-Methyl-3a,7a-dihydro-1-benzothiophene
CID 57901486
2-Tert-butyl-3a,7a-dihydro-1-benzothiophene
CID 68040891
2,3,6-Trimethyl-2,3,5,6-tetrahydro-1-benzothiophene
CID 89083739
5-Methyl-2,3,3a,7a-tetrahydro-1-benzothiophene
CID 89526613
(3aR)-4-methyl-3a,7a-dihydro-1-benzothiophene
CID 89821474
(7aR)-2,3-dimethylidene-3a,7a-dihydro-1-benzothiophene
CID 90269863
2-But-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene
CID 91324955
2,3,3a,7a-Tetrahydro-1-benzothiophene;ethane
CID 91526359

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione?
The IUPAC name of 6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione (CID 58245006) is 6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione.
What is the SMILES notation for 6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione?
The canonical SMILES for 6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione is CC(C)(C)C1=CC2SC(=S)CC2C=C1.
What is the InChIKey of 6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione?
The InChIKey is OUYBDAJFCJFNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S2/c1-12(2,3)9-5-4-8-6-11(13)14-10(8)7-9/h4-5,7-8,10H,6H2,1-3H3.
What are the key properties of 6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione?
6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione has a molecular weight of 224.39 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3a,7a-dihydro-3H-1-benzothiophene-2-thione is sourced from PubChem (CID 58245006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).