ethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine

C20H35NS — CID 144812613

IUPACethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine
SMILESCC.CC.CCC1(C)C=CC2=C(C=C1)SC(C)(C(C)C)C=N2
InChIInChI=1S/C16H23NS.2C2H6/c1-6-15(4)9-7-13-14(8-10-15)18-16(5,11-17-13)12(2)3;2*1-2/h7-12H,6H2,1-5H3;2*1-2H3
InChIKeyOXSVSZGYTSKCLG-UHFFFAOYSA-N
MW321.57 g/mol
LogP7.03
Rot. Bonds2

About ethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine

ethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine (PubChem CID 144812613) has the molecular formula C20H35NS and a molecular weight of 321.57 g/mol. Its IUPAC name is ethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine.

Molecular Properties

Compound Nameethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine
PubChem CID144812613
Molecular FormulaC20H35NS
Molecular Weight321.57 g/mol
Exact Mass321.25
IUPAC Nameethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine
SMILESCC.CC.CCC1(C)C=CC2=C(C=C1)SC(C)(C(C)C)C=N2
InChIInChI=1S/C16H23NS.2C2H6/c1-6-15(4)9-7-13-14(8-10-15)18-16(5,11-17-13)12(2)3;2*1-2/h7-12H,6H2,1-5H3;2*1-2H3
InChIKeyOXSVSZGYTSKCLG-UHFFFAOYSA-N
XLogP7.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine?
The IUPAC name of ethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine (CID 144812613) is ethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine.
What is the SMILES notation for ethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine?
The canonical SMILES for ethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine is CC.CC.CCC1(C)C=CC2=C(C=C1)SC(C)(C(C)C)C=N2.
What is the InChIKey of ethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine?
The InChIKey is OXSVSZGYTSKCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS.2C2H6/c1-6-15(4)9-7-13-14(8-10-15)18-16(5,11-17-13)12(2)3;2*1-2/h7-12H,6H2,1-5H3;2*1-2H3.
What are the key properties of ethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine?
ethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine has a molecular weight of 321.57 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-ethyl-2,7-dimethyl-2-propan-2-ylcyclohepta[b][1,4]thiazine is sourced from PubChem (CID 144812613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).