5,7-ditert-butyl-4-methyl-1,4-thiazepane

C14H29NS — CID 20761819

IUPAC5,7-ditert-butyl-4-methyl-1,4-thiazepane
SMILESCN1CCSC(C(C)(C)C)CC1C(C)(C)C
InChIInChI=1S/C14H29NS/c1-13(2,3)11-10-12(14(4,5)6)16-9-8-15(11)7/h11-12H,8-10H2,1-7H3
InChIKeyZHEPHKNMJFQJKH-UHFFFAOYSA-N
MW243.46 g/mol
LogP3.88
Rot. Bonds

About 5,7-ditert-butyl-4-methyl-1,4-thiazepane

5,7-ditert-butyl-4-methyl-1,4-thiazepane (PubChem CID 20761819) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is 5,7-ditert-butyl-4-methyl-1,4-thiazepane.

Molecular Properties

Compound Name5,7-ditert-butyl-4-methyl-1,4-thiazepane
PubChem CID20761819
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name5,7-ditert-butyl-4-methyl-1,4-thiazepane
SMILESCN1CCSC(C(C)(C)C)CC1C(C)(C)C
InChIInChI=1S/C14H29NS/c1-13(2,3)11-10-12(14(4,5)6)16-9-8-15(11)7/h11-12H,8-10H2,1-7H3
InChIKeyZHEPHKNMJFQJKH-UHFFFAOYSA-N
XLogP3.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-4-methyl-1,4-thiazepane?
The IUPAC name of 5,7-ditert-butyl-4-methyl-1,4-thiazepane (CID 20761819) is 5,7-ditert-butyl-4-methyl-1,4-thiazepane.
What is the SMILES notation for 5,7-ditert-butyl-4-methyl-1,4-thiazepane?
The canonical SMILES for 5,7-ditert-butyl-4-methyl-1,4-thiazepane is CN1CCSC(C(C)(C)C)CC1C(C)(C)C.
What is the InChIKey of 5,7-ditert-butyl-4-methyl-1,4-thiazepane?
The InChIKey is ZHEPHKNMJFQJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS/c1-13(2,3)11-10-12(14(4,5)6)16-9-8-15(11)7/h11-12H,8-10H2,1-7H3.
What are the key properties of 5,7-ditert-butyl-4-methyl-1,4-thiazepane?
5,7-ditert-butyl-4-methyl-1,4-thiazepane has a molecular weight of 243.46 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-4-methyl-1,4-thiazepane is sourced from PubChem (CID 20761819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).