2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide

C14H21NOS — CID 66224916

IUPAC2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide
SMILESCc1ccc(C2NCCC(C)S(=O)C2C)cc1
InChIInChI=1S/C14H21NOS/c1-10-4-6-13(7-5-10)14-12(3)17(16)11(2)8-9-15-14/h4-7,11-12,14-15H,8-9H2,1-3H3
InChIKeyHWTIYBBDNLWULQ-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.56
Rot. Bonds1

About 2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide

2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide (PubChem CID 66224916) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide
PubChem CID66224916
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide
SMILESCc1ccc(C2NCCC(C)S(=O)C2C)cc1
InChIInChI=1S/C14H21NOS/c1-10-4-6-13(7-5-10)14-12(3)17(16)11(2)8-9-15-14/h4-7,11-12,14-15H,8-9H2,1-3H3
InChIKeyHWTIYBBDNLWULQ-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide?
The IUPAC name of 2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide (CID 66224916) is 2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide.
What is the SMILES notation for 2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide?
The canonical SMILES for 2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide is Cc1ccc(C2NCCC(C)S(=O)C2C)cc1.
What is the InChIKey of 2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide?
The InChIKey is HWTIYBBDNLWULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10-4-6-13(7-5-10)14-12(3)17(16)11(2)8-9-15-14/h4-7,11-12,14-15H,8-9H2,1-3H3.
What are the key properties of 2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide?
2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide has a molecular weight of 251.39 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66224916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).