2-bromothiophene;pentylcycloheptane

C16H27BrS — CID 175320420

IUPAC2-bromothiophene;pentylcycloheptane
SMILESBrc1cccs1.CCCCCC1CCCCCC1
InChIInChI=1S/C12H24.C4H3BrS/c1-2-3-6-9-12-10-7-4-5-8-11-12;5-4-2-1-3-6-4/h12H,2-11H2,1H3;1-3H
InChIKeyCSWCSVFVTQMTGN-UHFFFAOYSA-N
MW331.36 g/mol
LogP7.05
Rot. Bonds4

About 2-bromothiophene;pentylcycloheptane

2-bromothiophene;pentylcycloheptane (PubChem CID 175320420) has the molecular formula C16H27BrS and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-bromothiophene;pentylcycloheptane.

Molecular Properties

Compound Name2-bromothiophene;pentylcycloheptane
PubChem CID175320420
Molecular FormulaC16H27BrS
Molecular Weight331.36 g/mol
Exact Mass330.10
IUPAC Name2-bromothiophene;pentylcycloheptane
SMILESBrc1cccs1.CCCCCC1CCCCCC1
InChIInChI=1S/C12H24.C4H3BrS/c1-2-3-6-9-12-10-7-4-5-8-11-12;5-4-2-1-3-6-4/h12H,2-11H2,1H3;1-3H
InChIKeyCSWCSVFVTQMTGN-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.36
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

hexylcyclohexane;thiophene
CID 174910643
2,3-diethylthiophene;pentylcycloheptane
CID 174909997
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
2-(4-cyclohexylbutyl)thiophene
CID 142713613
azane;heptylcyclohexane
CID 121434222
butylcyclohexane;tert-butyl formate;thiophen-2-amine
CID 174464728
ethene;pentylcyclopentane
CID 145442606
1-butyl-4-propylcyclononane
CID 123467552
1-(8-cyclopentyloctoxy)-2-nonoxybenzene
CID 173313671

Frequently Asked Questions

What is the IUPAC name of 2-bromothiophene;pentylcycloheptane?
The IUPAC name of 2-bromothiophene;pentylcycloheptane (CID 175320420) is 2-bromothiophene;pentylcycloheptane.
What is the SMILES notation for 2-bromothiophene;pentylcycloheptane?
The canonical SMILES for 2-bromothiophene;pentylcycloheptane is Brc1cccs1.CCCCCC1CCCCCC1.
What is the InChIKey of 2-bromothiophene;pentylcycloheptane?
The InChIKey is CSWCSVFVTQMTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24.C4H3BrS/c1-2-3-6-9-12-10-7-4-5-8-11-12;5-4-2-1-3-6-4/h12H,2-11H2,1H3;1-3H.
What are the key properties of 2-bromothiophene;pentylcycloheptane?
2-bromothiophene;pentylcycloheptane has a molecular weight of 331.36 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromothiophene;pentylcycloheptane is sourced from PubChem (CID 175320420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).