4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide

C11H16ClNOS2 — CID 122139532

IUPAC4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CCN1Cc1sccc1Cl
InChIInChI=1S/C11H16ClNOS2/c1-9-3-6-16(14)7-4-13(9)8-11-10(12)2-5-15-11/h2,5,9H,3-4,6-8H2,1H3
InChIKeyIEMJNEXUSYUVMX-UHFFFAOYSA-N
MW277.84 g/mol
LogP2.74
Rot. Bonds2

About 4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide

4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide (PubChem CID 122139532) has the molecular formula C11H16ClNOS2 and a molecular weight of 277.84 g/mol. Its IUPAC name is 4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide
PubChem CID122139532
Molecular FormulaC11H16ClNOS2
Molecular Weight277.84 g/mol
Exact Mass277.04
IUPAC Name4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CCN1Cc1sccc1Cl
InChIInChI=1S/C11H16ClNOS2/c1-9-3-6-16(14)7-4-13(9)8-11-10(12)2-5-15-11/h2,5,9H,3-4,6-8H2,1H3
InChIKeyIEMJNEXUSYUVMX-UHFFFAOYSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.84
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide (CID 122139532) is 4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide is CC1CCS(=O)CCN1Cc1sccc1Cl.
What is the InChIKey of 4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide?
The InChIKey is IEMJNEXUSYUVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS2/c1-9-3-6-16(14)7-4-13(9)8-11-10(12)2-5-15-11/h2,5,9H,3-4,6-8H2,1H3.
What are the key properties of 4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide?
4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide has a molecular weight of 277.84 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 122139532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).