3,5-ditert-butyl-2,7-dihydrothiepine

C14H24S — CID 11746289

IUPAC3,5-ditert-butyl-2,7-dihydrothiepine
SMILESCC(C)(C)C1=CCSCC(C(C)(C)C)=C1
InChIInChI=1S/C14H24S/c1-13(2,3)11-7-8-15-10-12(9-11)14(4,5)6/h7,9H,8,10H2,1-6H3
InChIKeySFISCZSNFWVMDW-UHFFFAOYSA-N
MW224.41 g/mol
LogP4.68
Rot. Bonds

About 3,5-ditert-butyl-2,7-dihydrothiepine

3,5-ditert-butyl-2,7-dihydrothiepine (PubChem CID 11746289) has the molecular formula C14H24S and a molecular weight of 224.41 g/mol. Its IUPAC name is 3,5-ditert-butyl-2,7-dihydrothiepine.

Molecular Properties

Compound Name3,5-ditert-butyl-2,7-dihydrothiepine
PubChem CID11746289
Molecular FormulaC14H24S
Molecular Weight224.41 g/mol
Exact Mass224.16
IUPAC Name3,5-ditert-butyl-2,7-dihydrothiepine
SMILESCC(C)(C)C1=CCSCC(C(C)(C)C)=C1
InChIInChI=1S/C14H24S/c1-13(2,3)11-7-8-15-10-12(9-11)14(4,5)6/h7,9H,8,10H2,1-6H3
InChIKeySFISCZSNFWVMDW-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.41
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-ditert-butyl-2H-thiopyran
CID 12513623
(3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene
CID 139323820
(4Z)-7,7-dimethyl-2,3,6,8-tetrahydrothiocine
CID 21587557
7-Tert-butyl-4-methyl-2,3-dihydrothiepine
CID 12791672
4,6-Ditert-butylthiopyran-2-thione
CID 14024944
(5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 15363517
(5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 15363518
1,3,5-Trimethyl-6-methylidene-5-[(methylsulfanyl)methyl]cyclohexa-1,3-diene
CID 71357380
2,6-Bis-t-butylthiepin
CID 129719197
2,7-Di-tert-butylthiepin, 4-methyl-
CID 145031
2,7-Di-tert-butylthiepin, 4-methyl-2,3-dihydro-
CID 145336
Butyl furfuryl sulfide
CID 528325

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2,7-dihydrothiepine?
The IUPAC name of 3,5-ditert-butyl-2,7-dihydrothiepine (CID 11746289) is 3,5-ditert-butyl-2,7-dihydrothiepine.
What is the SMILES notation for 3,5-ditert-butyl-2,7-dihydrothiepine?
The canonical SMILES for 3,5-ditert-butyl-2,7-dihydrothiepine is CC(C)(C)C1=CCSCC(C(C)(C)C)=C1.
What is the InChIKey of 3,5-ditert-butyl-2,7-dihydrothiepine?
The InChIKey is SFISCZSNFWVMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24S/c1-13(2,3)11-7-8-15-10-12(9-11)14(4,5)6/h7,9H,8,10H2,1-6H3.
What are the key properties of 3,5-ditert-butyl-2,7-dihydrothiepine?
3,5-ditert-butyl-2,7-dihydrothiepine has a molecular weight of 224.41 g/mol, XLogP of 4.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2,7-dihydrothiepine is sourced from PubChem (CID 11746289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).