5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine

C12H16S — CID 19935502

IUPAC5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine
SMILESCC1(C)CCCSc2ccccc21
InChIInChI=1S/C12H16S/c1-12(2)8-5-9-13-11-7-4-3-6-10(11)12/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyKZJCJQDMJPYMQL-UHFFFAOYSA-N
MW192.33 g/mol
LogP3.85
Rot. Bonds

About 5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine

5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine (PubChem CID 19935502) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine.

Molecular Properties

Compound Name5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine
PubChem CID19935502
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine
SMILESCC1(C)CCCSc2ccccc21
InChIInChI=1S/C12H16S/c1-12(2)8-5-9-13-11-7-4-3-6-10(11)12/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyKZJCJQDMJPYMQL-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 125494585
4-methyl-2,3-dihydrothiochromene-4-thiol
CID 142608887
benzene;1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 173031980
4-bromo-4-ethyl-2,3-dihydrothiochromene
CID 172717703
3-bromo-3-methyl-2H-1-benzothiophene
CID 142211498
4-methoxy-2,3-dihydrothiochromene-4-carbonitrile
CID 66072767
4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid
CID 18646291
6-cyclopentyl-4,4-dimethyl-2,3-dihydrothiochromene
CID 173298315
4'-amino-1'-propan-2-ylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one
CID 79968138
4-hydroxy-2,3-dihydrothiochromene-4-carboxamide
CID 62213241
4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one
CID 79961632
3,4-dihydro-2H-thiochromene
CID 66971118

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine?
The IUPAC name of 5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine (CID 19935502) is 5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine.
What is the SMILES notation for 5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine?
The canonical SMILES for 5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine is CC1(C)CCCSc2ccccc21.
What is the InChIKey of 5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine?
The InChIKey is KZJCJQDMJPYMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-12(2)8-5-9-13-11-7-4-3-6-10(11)12/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of 5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine?
5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine has a molecular weight of 192.33 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine is sourced from PubChem (CID 19935502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).