1-(4-bromothiophen-3-yl)dodecan-1-ol

C16H27BrOS — CID 115819993

IUPAC1-(4-bromothiophen-3-yl)dodecan-1-ol
SMILESCCCCCCCCCCCC(O)c1cscc1Br
InChIInChI=1S/C16H27BrOS/c1-2-3-4-5-6-7-8-9-10-11-16(18)14-12-19-13-15(14)17/h12-13,16,18H,2-11H2,1H3
InChIKeyBCRWDVBGZWSFNW-UHFFFAOYSA-N
MW347.36 g/mol
LogP6.46
Rot. Bonds11

About 1-(4-bromothiophen-3-yl)dodecan-1-ol

1-(4-bromothiophen-3-yl)dodecan-1-ol (PubChem CID 115819993) has the molecular formula C16H27BrOS and a molecular weight of 347.36 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)dodecan-1-ol.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)dodecan-1-ol
PubChem CID115819993
Molecular FormulaC16H27BrOS
Molecular Weight347.36 g/mol
Exact Mass346.10
IUPAC Name1-(4-bromothiophen-3-yl)dodecan-1-ol
SMILESCCCCCCCCCCCC(O)c1cscc1Br
InChIInChI=1S/C16H27BrOS/c1-2-3-4-5-6-7-8-9-10-11-16(18)14-12-19-13-15(14)17/h12-13,16,18H,2-11H2,1H3
InChIKeyBCRWDVBGZWSFNW-UHFFFAOYSA-N
XLogP6.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.36
LogP ≤ 56.46
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-bromothiophen-3-yl)pentan-1-amine
CID 79016546
1-(4-bromothiophen-3-yl)-2-propylpentan-1-ol
CID 115820137
1-(5-bromo-2-methylthiophen-3-yl)heptan-1-ol
CID 114753433
1-(3-bromo-4-pyridinyl)decan-1-ol
CID 151141391
1-(2-bromo-4-methoxyphenyl)octan-1-ol
CID 55199625
1-(2-bromo-4-methoxyphenyl)heptan-1-ol
CID 114753404
1-(4,5-dibromothiophen-2-yl)heptan-1-ol
CID 114753442
1-(4-bromothiophen-3-yl)-2-(4-methylphenyl)ethanol
CID 79595189
1-(2-bromofuran-3-yl)heptan-1-ol
CID 106859123
1-(4,5-dibromothiophen-2-yl)octan-1-ol
CID 80535373
1-(4-bromothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 105113091
1-(2-bromo-5-methoxyphenyl)nonan-1-ol
CID 105085691

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)dodecan-1-ol?
The IUPAC name of 1-(4-bromothiophen-3-yl)dodecan-1-ol (CID 115819993) is 1-(4-bromothiophen-3-yl)dodecan-1-ol.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)dodecan-1-ol?
The canonical SMILES for 1-(4-bromothiophen-3-yl)dodecan-1-ol is CCCCCCCCCCCC(O)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)dodecan-1-ol?
The InChIKey is BCRWDVBGZWSFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrOS/c1-2-3-4-5-6-7-8-9-10-11-16(18)14-12-19-13-15(14)17/h12-13,16,18H,2-11H2,1H3.
What are the key properties of 1-(4-bromothiophen-3-yl)dodecan-1-ol?
1-(4-bromothiophen-3-yl)dodecan-1-ol has a molecular weight of 347.36 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)dodecan-1-ol is sourced from PubChem (CID 115819993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).