7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane

C11H17NOS — CID 66226039

IUPAC7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane
SMILESCc1ccc(C2CSC(C)CCN2)o1
InChIInChI=1S/C11H17NOS/c1-8-3-4-11(13-8)10-7-14-9(2)5-6-12-10/h3-4,9-10,12H,5-7H2,1-2H3
InChIKeyGZGDAYZXWXHUKT-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.74
Rot. Bonds1

About 7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane

7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane (PubChem CID 66226039) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane.

Molecular Properties

Compound Name7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane
PubChem CID66226039
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane
SMILESCc1ccc(C2CSC(C)CCN2)o1
InChIInChI=1S/C11H17NOS/c1-8-3-4-11(13-8)10-7-14-9(2)5-6-12-10/h3-4,9-10,12H,5-7H2,1-2H3
InChIKeyGZGDAYZXWXHUKT-UHFFFAOYSA-N
XLogP2.74
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidine
CID 95566877
7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane
CID 66226719
(2S)-2-(5-methylfuran-2-yl)piperazine
CID 130737880
(2R,4R)-4-(5-methylfuran-2-yl)-1,3-thiazolidine-2-carboxylic acid
CID 93020096
3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane
CID 66226934
2-(5-methylfuran-2-yl)pyrrolidin-3-ol
CID 82413814
3,7-dimethyl-1,4-thiazepane
CID 66226495
3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane
CID 83128831
3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane
CID 66226046
3,3-dimethyl-5-(5-methylfuran-2-yl)thiomorpholine
CID 66230863
(4R)-4-(5-methylfuran-2-yl)-1,3-oxazinan-2-one
CID 130804717
3-(5-methylfuran-2-yl)pyrrolidine
CID 62066693

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane?
The IUPAC name of 7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane (CID 66226039) is 7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane.
What is the SMILES notation for 7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane?
The canonical SMILES for 7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane is Cc1ccc(C2CSC(C)CCN2)o1.
What is the InChIKey of 7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane?
The InChIKey is GZGDAYZXWXHUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-8-3-4-11(13-8)10-7-14-9(2)5-6-12-10/h3-4,9-10,12H,5-7H2,1-2H3.
What are the key properties of 7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane?
7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane has a molecular weight of 211.33 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane is sourced from PubChem (CID 66226039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).