3-tert-butyl-3,6,6-trimethylthiepane

C13H26S — CID 90817140

IUPAC3-tert-butyl-3,6,6-trimethylthiepane
SMILESCC1(C)CCC(C)(C(C)(C)C)CSC1
InChIInChI=1S/C13H26S/c1-11(2,3)13(6)8-7-12(4,5)9-14-10-13/h7-10H2,1-6H3
InChIKeyCEEWRDGOZUFBBO-UHFFFAOYSA-N
MW214.42 g/mol
LogP4.59
Rot. Bonds

About 3-tert-butyl-3,6,6-trimethylthiepane

3-tert-butyl-3,6,6-trimethylthiepane (PubChem CID 90817140) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is 3-tert-butyl-3,6,6-trimethylthiepane.

Molecular Properties

Compound Name3-tert-butyl-3,6,6-trimethylthiepane
PubChem CID90817140
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Name3-tert-butyl-3,6,6-trimethylthiepane
SMILESCC1(C)CCC(C)(C(C)(C)C)CSC1
InChIInChI=1S/C13H26S/c1-11(2,3)13(6)8-7-12(4,5)9-14-10-13/h7-10H2,1-6H3
InChIKeyCEEWRDGOZUFBBO-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Thiacycloheptane, 3,3,6,6-tetramethyl-
CID 143059
3-Ethyl-5-isopropyl 3,5-diisopropyl-thiophene
CID 129675300
2,3-Ditert-butylthiane
CID 21040194
2,6-Dimethyl-3,3-bis(methylsulfanylmethyl)heptane
CID 23432790
2-Methyl-4-methylsulfanyl-3-(methylsulfanylmethyl)-3-propan-2-ylheptane
CID 57232708
2,2-Dimethylthiepane
CID 57946229
3,3-Dimethylthiepane
CID 57946252
3-Ethylthiepane
CID 58143173
1-Tert-butylsulfanyl-6,6-dimethylheptane
CID 58798536
(5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane
CID 59907647
4,4-Dimethylthiepane
CID 59917759
1-(Tert-butylsulfanylmethyl)-1-methylcyclohexane
CID 68104425

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3,6,6-trimethylthiepane?
The IUPAC name of 3-tert-butyl-3,6,6-trimethylthiepane (CID 90817140) is 3-tert-butyl-3,6,6-trimethylthiepane.
What is the SMILES notation for 3-tert-butyl-3,6,6-trimethylthiepane?
The canonical SMILES for 3-tert-butyl-3,6,6-trimethylthiepane is CC1(C)CCC(C)(C(C)(C)C)CSC1.
What is the InChIKey of 3-tert-butyl-3,6,6-trimethylthiepane?
The InChIKey is CEEWRDGOZUFBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S/c1-11(2,3)13(6)8-7-12(4,5)9-14-10-13/h7-10H2,1-6H3.
What are the key properties of 3-tert-butyl-3,6,6-trimethylthiepane?
3-tert-butyl-3,6,6-trimethylthiepane has a molecular weight of 214.42 g/mol, XLogP of 4.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3,6,6-trimethylthiepane is sourced from PubChem (CID 90817140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).