3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide

C10H15NOS2 — CID 66219016

IUPAC3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide
SMILESCc1ccsc1C1CS(=O)CCCN1
InChIInChI=1S/C10H15NOS2/c1-8-3-5-13-10(8)9-7-14(12)6-2-4-11-9/h3,5,9,11H,2,4,6-7H2,1H3
InChIKeyHRMHMGLESKTLBJ-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.84
Rot. Bonds1

About 3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide

3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide (PubChem CID 66219016) has the molecular formula C10H15NOS2 and a molecular weight of 229.37 g/mol. Its IUPAC name is 3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide
PubChem CID66219016
Molecular FormulaC10H15NOS2
Molecular Weight229.37 g/mol
Exact Mass229.06
IUPAC Name3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide
SMILESCc1ccsc1C1CS(=O)CCCN1
InChIInChI=1S/C10H15NOS2/c1-8-3-5-13-10(8)9-7-14(12)6-2-4-11-9/h3,5,9,11H,2,4,6-7H2,1H3
InChIKeyHRMHMGLESKTLBJ-UHFFFAOYSA-N
XLogP1.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide (CID 66219016) is 3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide is Cc1ccsc1C1CS(=O)CCCN1.
What is the InChIKey of 3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide?
The InChIKey is HRMHMGLESKTLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS2/c1-8-3-5-13-10(8)9-7-14(12)6-2-4-11-9/h3,5,9,11H,2,4,6-7H2,1H3.
What are the key properties of 3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide?
3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide has a molecular weight of 229.37 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66219016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).