2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene

C17H19ClOS — CID 63432379

IUPAC2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESCC(C)Oc1ccc(C(Cl)c2cc3c(s2)CCC3)cc1
InChIInChI=1S/C17H19ClOS/c1-11(2)19-14-8-6-12(7-9-14)17(18)16-10-13-4-3-5-15(13)20-16/h6-11,17H,3-5H2,1-2H3
InChIKeyLKBSESWOFKPZGN-UHFFFAOYSA-N
MW306.86 g/mol
LogP5.35
Rot. Bonds4

About 2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene

2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene (PubChem CID 63432379) has the molecular formula C17H19ClOS and a molecular weight of 306.86 g/mol. Its IUPAC name is 2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
PubChem CID63432379
Molecular FormulaC17H19ClOS
Molecular Weight306.86 g/mol
Exact Mass306.08
IUPAC Name2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESCC(C)Oc1ccc(C(Cl)c2cc3c(s2)CCC3)cc1
InChIInChI=1S/C17H19ClOS/c1-11(2)19-14-8-6-12(7-9-14)17(18)16-10-13-4-3-5-15(13)20-16/h6-11,17H,3-5H2,1-2H3
InChIKeyLKBSESWOFKPZGN-UHFFFAOYSA-N
XLogP5.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.86
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-propan-2-yloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 43464519
2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63428614
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63434342
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63434660
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 79747150
2-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 20542326
2-bromo-5-[chloro-(4-propan-2-yloxyphenyl)methyl]thiophene
CID 63432334
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-propan-2-ylphenyl)methanol
CID 61083152
[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(5-propan-2-yloxy-3-pyridinyl)methyl]hydrazine
CID 105330505
4-[1-chloro-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)propan-2-yl]pyridine
CID 66459149
2-[1-chloro-2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63520431
2-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methoxythiophene
CID 81123738

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The IUPAC name of 2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene (CID 63432379) is 2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene.
What is the SMILES notation for 2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The canonical SMILES for 2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene is CC(C)Oc1ccc(C(Cl)c2cc3c(s2)CCC3)cc1.
What is the InChIKey of 2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The InChIKey is LKBSESWOFKPZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClOS/c1-11(2)19-14-8-6-12(7-9-14)17(18)16-10-13-4-3-5-15(13)20-16/h6-11,17H,3-5H2,1-2H3.
What are the key properties of 2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene has a molecular weight of 306.86 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene is sourced from PubChem (CID 63432379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).