8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine

C14H27NS — CID 66226041

IUPAC8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
SMILESCC1CCNC2CCC(C(C)(C)C)CC2S1
InChIInChI=1S/C14H27NS/c1-10-7-8-15-12-6-5-11(14(2,3)4)9-13(12)16-10/h10-13,15H,5-9H2,1-4H3
InChIKeyTXSCUVNCIARWCN-UHFFFAOYSA-N
MW241.44 g/mol
LogP3.68
Rot. Bonds

About 8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine

8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine (PubChem CID 66226041) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is 8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine.

Molecular Properties

Compound Name8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
PubChem CID66226041
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC Name8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
SMILESCC1CCNC2CCC(C(C)(C)C)CC2S1
InChIInChI=1S/C14H27NS/c1-10-7-8-15-12-6-5-11(14(2,3)4)9-13(12)16-10/h10-13,15H,5-9H2,1-4H3
InChIKeyTXSCUVNCIARWCN-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The IUPAC name of 8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine (CID 66226041) is 8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine.
What is the SMILES notation for 8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The canonical SMILES for 8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine is CC1CCNC2CCC(C(C)(C)C)CC2S1.
What is the InChIKey of 8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The InChIKey is TXSCUVNCIARWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NS/c1-10-7-8-15-12-6-5-11(14(2,3)4)9-13(12)16-10/h10-13,15H,5-9H2,1-4H3.
What are the key properties of 8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine has a molecular weight of 241.44 g/mol, XLogP of 3.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine is sourced from PubChem (CID 66226041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).