1-(4,5-dibromothiophen-2-yl)heptan-1-ol

C11H16Br2OS — CID 114753442

IUPAC1-(4,5-dibromothiophen-2-yl)heptan-1-ol
SMILESCCCCCCC(O)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H16Br2OS/c1-2-3-4-5-6-9(14)10-7-8(12)11(13)15-10/h7,9,14H,2-6H2,1H3
InChIKeyVLANWRWHXSNUOM-UHFFFAOYSA-N
MW356.12 g/mol
LogP5.28
Rot. Bonds6

About 1-(4,5-dibromothiophen-2-yl)heptan-1-ol

1-(4,5-dibromothiophen-2-yl)heptan-1-ol (PubChem CID 114753442) has the molecular formula C11H16Br2OS and a molecular weight of 356.12 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)heptan-1-ol.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)heptan-1-ol
PubChem CID114753442
Molecular FormulaC11H16Br2OS
Molecular Weight356.12 g/mol
Exact Mass353.93
IUPAC Name1-(4,5-dibromothiophen-2-yl)heptan-1-ol
SMILESCCCCCCC(O)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H16Br2OS/c1-2-3-4-5-6-9(14)10-7-8(12)11(13)15-10/h7,9,14H,2-6H2,1H3
InChIKeyVLANWRWHXSNUOM-UHFFFAOYSA-N
XLogP5.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.12
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4,5-dibromothiophen-2-yl)octan-1-ol
CID 80535373
2,3-dibromo-5-(1-bromododecyl)thiophene
CID 80534369
1-(4,5-dibromothiophen-2-yl)decylhydrazine
CID 105293426
1-(4,5-dibromothiophen-2-yl)-N-methylundecan-1-amine
CID 115845955
1-(4,5-dibromothiophen-2-yl)-4-methoxybutan-1-ol
CID 115839601
1-(4-bromo-5-methylthiophen-2-yl)pentan-1-ol
CID 102829531
3-amino-1-(4,5-dibromothiophen-2-yl)propan-1-ol
CID 80538163
1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine
CID 114752623
1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine
CID 80535572
(1S)-1-(4,5-dibromothiophen-2-yl)pentan-1-amine
CID 171235173
1-(4,5-dibromothiophen-2-yl)-N-ethylpentan-1-amine
CID 80533934
1-(1-benzothiophen-2-yl)nonan-1-ol
CID 115784008

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)heptan-1-ol?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)heptan-1-ol (CID 114753442) is 1-(4,5-dibromothiophen-2-yl)heptan-1-ol.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)heptan-1-ol?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)heptan-1-ol is CCCCCCC(O)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)heptan-1-ol?
The InChIKey is VLANWRWHXSNUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Br2OS/c1-2-3-4-5-6-9(14)10-7-8(12)11(13)15-10/h7,9,14H,2-6H2,1H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)heptan-1-ol?
1-(4,5-dibromothiophen-2-yl)heptan-1-ol has a molecular weight of 356.12 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)heptan-1-ol is sourced from PubChem (CID 114753442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).