(1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol

C12H13ClO2 — CID 11299077

IUPAC(1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol
SMILESCCc1cccc2cc([C@H](O)CCl)oc12
InChIInChI=1S/C12H13ClO2/c1-2-8-4-3-5-9-6-11(10(14)7-13)15-12(8)9/h3-6,10,14H,2,7H2,1H3/t10-/m1/s1
InChIKeyJDWLZCFMLFLSNE-SNVBAGLBSA-N
MW224.69 g/mol
LogP3.27
Rot. Bonds3

About (1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol

(1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol (PubChem CID 11299077) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is (1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol
PubChem CID11299077
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name(1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol
SMILESCCc1cccc2cc([C@H](O)CCl)oc12
InChIInChI=1S/C12H13ClO2/c1-2-8-4-3-5-9-6-11(10(14)7-13)15-12(8)9/h3-6,10,14H,2,7H2,1H3/t10-/m1/s1
InChIKeyJDWLZCFMLFLSNE-SNVBAGLBSA-N
XLogP3.27
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol?
The IUPAC name of (1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol (CID 11299077) is (1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol.
What is the SMILES notation for (1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol?
The canonical SMILES for (1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol is CCc1cccc2cc([C@H](O)CCl)oc12.
What is the InChIKey of (1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol?
The InChIKey is JDWLZCFMLFLSNE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-2-8-4-3-5-9-6-11(10(14)7-13)15-12(8)9/h3-6,10,14H,2,7H2,1H3/t10-/m1/s1.
What are the key properties of (1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol?
(1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol has a molecular weight of 224.69 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-chloro-1-(7-ethyl-1-benzofuran-2-yl)ethanol is sourced from PubChem (CID 11299077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).