3-benzyl-1,4-thiazepane 1-oxide

C12H17NOS — CID 66217548

IUPAC3-benzyl-1,4-thiazepane 1-oxide
SMILESO=S1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C12H17NOS/c14-15-8-4-7-13-12(10-15)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2
InChIKeyAUNSMPAYYHNLRE-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.34
Rot. Bonds2

About 3-benzyl-1,4-thiazepane 1-oxide

3-benzyl-1,4-thiazepane 1-oxide (PubChem CID 66217548) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-benzyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-benzyl-1,4-thiazepane 1-oxide
PubChem CID66217548
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-benzyl-1,4-thiazepane 1-oxide
SMILESO=S1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C12H17NOS/c14-15-8-4-7-13-12(10-15)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2
InChIKeyAUNSMPAYYHNLRE-UHFFFAOYSA-N
XLogP1.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-benzyl-1,4-diazocane
CID 101486734
(1R,3R,5R)-3-benzyl-5-methyl-1,4-thiazinane 1-oxide
CID 124678443
3-(methoxymethyl)-1,4-thiazepane 1-oxide
CID 107511167
(2S)-2-benzylazetidine;molecular hydrogen
CID 145023089
3-benzyl-1-phenyl-1,4-diazepane
CID 64943308
3-benzyl-1,4-thiazinane 1,1-dioxide
CID 65170799
(9R)-9-benzyl-1,4-diazonan-5-one
CID 142448424
(2R,4R)-2,4-dibenzylpiperidine
CID 101092769
3-benzyl-1-(4-iodophenyl)-1,4-diazepane
CID 64943195
5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 57147750
2-benzylpiperidine;pentanoic acid
CID 174412963
3-benzyl-1,4-diazepan-2-one
CID 78068532

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,4-thiazepane 1-oxide?
The IUPAC name of 3-benzyl-1,4-thiazepane 1-oxide (CID 66217548) is 3-benzyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-benzyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-benzyl-1,4-thiazepane 1-oxide is O=S1CCCNC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-1,4-thiazepane 1-oxide?
The InChIKey is AUNSMPAYYHNLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c14-15-8-4-7-13-12(10-15)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2.
What are the key properties of 3-benzyl-1,4-thiazepane 1-oxide?
3-benzyl-1,4-thiazepane 1-oxide has a molecular weight of 223.34 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66217548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).