4-tert-butyl-2,7-dihydrothiepine

C10H16S — CID 14969635

IUPAC4-tert-butyl-2,7-dihydrothiepine
SMILESCC(C)(C)C1=CCSCC=C1
InChIInChI=1S/C10H16S/c1-10(2,3)9-5-4-7-11-8-6-9/h4-6H,7-8H2,1-3H3
InChIKeyNYLYJQVMLLBBCT-UHFFFAOYSA-N
MW168.30 g/mol
LogP3.26
Rot. Bonds

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

4-tert-butyl-2,7-dihydrothiepine (PubChem CID 14969635) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is 4-tert-butyl-2,7-dihydrothiepine.

Molecular Properties

Compound Name4-tert-butyl-2,7-dihydrothiepine
PubChem CID14969635
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Name4-tert-butyl-2,7-dihydrothiepine
SMILESCC(C)(C)C1=CCSCC=C1
InChIInChI=1S/C10H16S/c1-10(2,3)9-5-4-7-11-8-6-9/h4-6H,7-8H2,1-3H3
InChIKeyNYLYJQVMLLBBCT-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 53.26
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
(5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 15363518
2,6-Bis-t-butylthiepin
CID 129719197
2-(Ethylthio)-6,10-dimethyl-1,3,5,9-undecatetraene
CID 129804243
2,7-Di-tert-butylthiepin, 4-methyl-2,3-dihydro-
CID 145336
Butyl furfuryl sulfide
CID 528325
Isobutyl furfuryl sulfide
CID 528331
1-Ethylthio-5,5-dimethyl-2-hexene
CID 6420820
3,5-Ditert-butyl-2,7-dihydrothiepine
CID 11746289

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,7-dihydrothiepine?
The IUPAC name of 4-tert-butyl-2,7-dihydrothiepine (CID 14969635) is 4-tert-butyl-2,7-dihydrothiepine.
What is the SMILES notation for 4-tert-butyl-2,7-dihydrothiepine?
The canonical SMILES for 4-tert-butyl-2,7-dihydrothiepine is CC(C)(C)C1=CCSCC=C1.
What is the InChIKey of 4-tert-butyl-2,7-dihydrothiepine?
The InChIKey is NYLYJQVMLLBBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-10(2,3)9-5-4-7-11-8-6-9/h4-6H,7-8H2,1-3H3.
What are the key properties of 4-tert-butyl-2,7-dihydrothiepine?
4-tert-butyl-2,7-dihydrothiepine has a molecular weight of 168.30 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,7-dihydrothiepine is sourced from PubChem (CID 14969635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).