7-tert-butyl-4-methyl-2,3-dihydrothiepine

C11H18S — CID 12791672

IUPAC7-tert-butyl-4-methyl-2,3-dihydrothiepine
SMILESCC1=CC=C(C(C)(C)C)SCC1
InChIInChI=1S/C11H18S/c1-9-5-6-10(11(2,3)4)12-8-7-9/h5-6H,7-8H2,1-4H3
InChIKeyBNIZPRWBOMEZGT-UHFFFAOYSA-N
MW182.33 g/mol
LogP4.00
Rot. Bonds

About 7-tert-butyl-4-methyl-2,3-dihydrothiepine

7-tert-butyl-4-methyl-2,3-dihydrothiepine (PubChem CID 12791672) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is 7-tert-butyl-4-methyl-2,3-dihydrothiepine.

Molecular Properties

Compound Name7-tert-butyl-4-methyl-2,3-dihydrothiepine
PubChem CID12791672
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name7-tert-butyl-4-methyl-2,3-dihydrothiepine
SMILESCC1=CC=C(C(C)(C)C)SCC1
InChIInChI=1S/C11H18S/c1-9-5-6-10(11(2,3)4)12-8-7-9/h5-6H,7-8H2,1-4H3
InChIKeyBNIZPRWBOMEZGT-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,7-Di-tert-butylthiepin
CID 145017
7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
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2,4,5-Trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene
CID 134569633
7-(2-Fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene
CID 134569707
2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene
CID 139457504
3-Fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 139457690
3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine
CID 170063910
3,3,6,6-Tetramethyl-2,7-dihydrothiepine
CID 12202489
(E)-4-tert-butylsulfanyl-3-methylpent-2-ene
CID 17759101
2-Methyl-1-[(2-methylpent-2-EN-1-YL)sulfanyl]pent-2-ene
CID 71327748
3-Methyl-2-butenyl-methylsulfide
CID 129667670
2,6-Bis-t-butylthiepin
CID 129719197

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-methyl-2,3-dihydrothiepine?
The IUPAC name of 7-tert-butyl-4-methyl-2,3-dihydrothiepine (CID 12791672) is 7-tert-butyl-4-methyl-2,3-dihydrothiepine.
What is the SMILES notation for 7-tert-butyl-4-methyl-2,3-dihydrothiepine?
The canonical SMILES for 7-tert-butyl-4-methyl-2,3-dihydrothiepine is CC1=CC=C(C(C)(C)C)SCC1.
What is the InChIKey of 7-tert-butyl-4-methyl-2,3-dihydrothiepine?
The InChIKey is BNIZPRWBOMEZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S/c1-9-5-6-10(11(2,3)4)12-8-7-9/h5-6H,7-8H2,1-4H3.
What are the key properties of 7-tert-butyl-4-methyl-2,3-dihydrothiepine?
7-tert-butyl-4-methyl-2,3-dihydrothiepine has a molecular weight of 182.33 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-methyl-2,3-dihydrothiepine is sourced from PubChem (CID 12791672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).