1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol

C13H19BrOS — CID 106663751

IUPAC1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol
SMILESCC1CC(C)(C)CC1(O)Cc1sccc1Br
InChIInChI=1S/C13H19BrOS/c1-9-6-12(2,3)8-13(9,15)7-11-10(14)4-5-16-11/h4-5,9,15H,6-8H2,1-3H3
InChIKeyULFMNLSJKLKINO-UHFFFAOYSA-N
MW303.26 g/mol
LogP4.24
Rot. Bonds2

About 1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol

1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol (PubChem CID 106663751) has the molecular formula C13H19BrOS and a molecular weight of 303.26 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol
PubChem CID106663751
Molecular FormulaC13H19BrOS
Molecular Weight303.26 g/mol
Exact Mass302.03
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol
SMILESCC1CC(C)(C)CC1(O)Cc1sccc1Br
InChIInChI=1S/C13H19BrOS/c1-9-6-12(2,3)8-13(9,15)7-11-10(14)4-5-16-11/h4-5,9,15H,6-8H2,1-3H3
InChIKeyULFMNLSJKLKINO-UHFFFAOYSA-N
XLogP4.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol (CID 106663751) is 1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol is CC1CC(C)(C)CC1(O)Cc1sccc1Br.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol?
The InChIKey is ULFMNLSJKLKINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c1-9-6-12(2,3)8-13(9,15)7-11-10(14)4-5-16-11/h4-5,9,15H,6-8H2,1-3H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol?
1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol has a molecular weight of 303.26 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol is sourced from PubChem (CID 106663751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).