4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol

C11H16ClNOS — CID 103982903

IUPAC4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol
SMILESOC1(Cc2ccc(Cl)s2)CCCNCC1
InChIInChI=1S/C11H16ClNOS/c12-10-3-2-9(15-10)8-11(14)4-1-6-13-7-5-11/h2-3,13-14H,1,4-8H2
InChIKeyYNKLFINOHBYTBF-UHFFFAOYSA-N
MW245.77 g/mol
LogP2.45
Rot. Bonds2

About 4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol

4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol (PubChem CID 103982903) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol
PubChem CID103982903
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol
SMILESOC1(Cc2ccc(Cl)s2)CCCNCC1
InChIInChI=1S/C11H16ClNOS/c12-10-3-2-9(15-10)8-11(14)4-1-6-13-7-5-11/h2-3,13-14H,1,4-8H2
InChIKeyYNKLFINOHBYTBF-UHFFFAOYSA-N
XLogP2.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol
CID 65147193
2-[(5-chlorothiophen-2-yl)methyl]-2-methylpyrrolidine
CID 66466900
4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol
CID 65153829
3-[(5-chlorothiophen-2-yl)methyl]oxolan-3-ol
CID 65146101
4-(furan-2-ylmethyl)azepan-4-ol
CID 83685704
4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol
CID 103039159
1-[(5-chlorothiophen-2-yl)methyl]-4-propylcyclohexan-1-ol
CID 65147671
[1-[(5-chlorothiophen-2-yl)methyl]cyclopropyl]methanol
CID 66025210
3-[(5-chlorothiophen-2-yl)methyl]-1-methylpyrrolidin-3-ol
CID 65146833
4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine
CID 65076621
1-[(5-chlorothiophen-2-yl)methyl]-2-methylsulfonylcyclopentan-1-ol
CID 65154137
4-[(4-methyl-1,3-thiazol-2-yl)methyl]azepan-4-ol
CID 103982927

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol (CID 103982903) is 4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol is OC1(Cc2ccc(Cl)s2)CCCNCC1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol?
The InChIKey is YNKLFINOHBYTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c12-10-3-2-9(15-10)8-11(14)4-1-6-13-7-5-11/h2-3,13-14H,1,4-8H2.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol?
4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol has a molecular weight of 245.77 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol is sourced from PubChem (CID 103982903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).