4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol

C13H20ClNOS — CID 65153829

IUPAC4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol
SMILESCCN1CCCC(O)(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H20ClNOS/c1-2-15-8-3-6-13(16,7-9-15)10-11-4-5-12(14)17-11/h4-5,16H,2-3,6-10H2,1H3
InChIKeyRWPYQLUMMMYKLQ-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.18
Rot. Bonds3

About 4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol

4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol (PubChem CID 65153829) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol
PubChem CID65153829
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol
SMILESCCN1CCCC(O)(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H20ClNOS/c1-2-15-8-3-6-13(16,7-9-15)10-11-4-5-12(14)17-11/h4-5,16H,2-3,6-10H2,1H3
InChIKeyRWPYQLUMMMYKLQ-UHFFFAOYSA-N
XLogP3.18
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol
CID 65147193
3-[(5-chlorothiophen-2-yl)methyl]-1-methylpyrrolidin-3-ol
CID 65146833
4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol
CID 65153881
4-[(4-chloro-2-fluorophenyl)methyl]-1-ethylazepan-4-ol
CID 114852276
4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol
CID 103982903
4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol
CID 65077702
1-[(5-chlorothiophen-2-yl)methyl]-4-propylcyclohexan-1-ol
CID 65147671
1-ethyl-4-[(1-methylpyrazol-3-yl)methyl]azepan-4-ol
CID 82869205
1-ethyl-4-[(2-methoxyphenyl)methyl]azepan-4-ol
CID 65077660
4-[(3-bromophenyl)methyl]-1-ethylazepan-4-ol
CID 65077307
1-[(5-chlorothiophen-2-yl)methyl]-3-methylpyrrolidin-3-ol
CID 103728690
4-[(5-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-ol
CID 65146428

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol (CID 65153829) is 4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol is CCN1CCCC(O)(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol?
The InChIKey is RWPYQLUMMMYKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-2-15-8-3-6-13(16,7-9-15)10-11-4-5-12(14)17-11/h4-5,16H,2-3,6-10H2,1H3.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol?
4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol has a molecular weight of 273.83 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]-1-ethylazepan-4-ol is sourced from PubChem (CID 65153829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).