7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one

C17H27BrOS — CID 69040844

IUPAC7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one
SMILESCCCCCCc1c(Br)csc1CCCCCC(C)=O
InChIInChI=1S/C17H27BrOS/c1-3-4-5-8-11-15-16(18)13-20-17(15)12-9-6-7-10-14(2)19/h13H,3-12H2,1-2H3
InChIKeyBYDIYFWOZJBONJ-UHFFFAOYSA-N
MW359.37 g/mol
LogP6.33
Rot. Bonds11

About 7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one

7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one (PubChem CID 69040844) has the molecular formula C17H27BrOS and a molecular weight of 359.37 g/mol. Its IUPAC name is 7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one.

Molecular Properties

Compound Name7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one
PubChem CID69040844
Molecular FormulaC17H27BrOS
Molecular Weight359.37 g/mol
Exact Mass358.10
IUPAC Name7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one
SMILESCCCCCCc1c(Br)csc1CCCCCC(C)=O
InChIInChI=1S/C17H27BrOS/c1-3-4-5-8-11-15-16(18)13-20-17(15)12-9-6-7-10-14(2)19/h13H,3-12H2,1-2H3
InChIKeyBYDIYFWOZJBONJ-UHFFFAOYSA-N
XLogP6.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.37
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
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CID 12741
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonatriacontan-2-one
CID 141365496
pentadecane-2,7-dione
CID 15360002
methanol;octan-2-one
CID 158579665
octan-2-one;platinum
CID 174910160
methane;octan-2-one
CID 159061487
nickel;octan-2-one
CID 174810035
formaldehyde;octan-2-one
CID 22056500

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one?
The IUPAC name of 7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one (CID 69040844) is 7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one.
What is the SMILES notation for 7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one?
The canonical SMILES for 7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one is CCCCCCc1c(Br)csc1CCCCCC(C)=O.
What is the InChIKey of 7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one?
The InChIKey is BYDIYFWOZJBONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrOS/c1-3-4-5-8-11-15-16(18)13-20-17(15)12-9-6-7-10-14(2)19/h13H,3-12H2,1-2H3.
What are the key properties of 7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one?
7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one has a molecular weight of 359.37 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one is sourced from PubChem (CID 69040844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).