(2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane

C12H17ClO — CID 175836753

IUPAC(2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane
SMILESC[C@H](Cl)C1CC=CC=C1C[C@H]1CCO1
InChIInChI=1S/C12H17ClO/c1-9(13)12-5-3-2-4-10(12)8-11-6-7-14-11/h2-4,9,11-12H,5-8H2,1H3/t9-,11+,12?/m0/s1
InChIKeyBSWFCBHELDJEFP-WKAHHKJFSA-N
MW212.72 g/mol
LogP3.30
Rot. Bonds3

About (2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane

(2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane (PubChem CID 175836753) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is (2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane.

Molecular Properties

Compound Name(2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane
PubChem CID175836753
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name(2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane
SMILESC[C@H](Cl)C1CC=CC=C1C[C@H]1CCO1
InChIInChI=1S/C12H17ClO/c1-9(13)12-5-3-2-4-10(12)8-11-6-7-14-11/h2-4,9,11-12H,5-8H2,1H3/t9-,11+,12?/m0/s1
InChIKeyBSWFCBHELDJEFP-WKAHHKJFSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane?
The IUPAC name of (2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane (CID 175836753) is (2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane.
What is the SMILES notation for (2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane?
The canonical SMILES for (2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane is C[C@H](Cl)C1CC=CC=C1C[C@H]1CCO1.
What is the InChIKey of (2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane?
The InChIKey is BSWFCBHELDJEFP-WKAHHKJFSA-N. The full InChI is InChI=1S/C12H17ClO/c1-9(13)12-5-3-2-4-10(12)8-11-6-7-14-11/h2-4,9,11-12H,5-8H2,1H3/t9-,11+,12?/m0/s1.
What are the key properties of (2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane?
(2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane has a molecular weight of 212.72 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[(1S)-1-chloroethyl]cyclohexa-1,3-dien-1-yl]methyl]oxetane is sourced from PubChem (CID 175836753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).