1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol

C12H17BrO2S — CID 103451994

IUPAC1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol
SMILESOC(c1sccc1Br)C1(O)CCCCCC1
InChIInChI=1S/C12H17BrO2S/c13-9-5-8-16-10(9)11(14)12(15)6-3-1-2-4-7-12/h5,8,11,14-15H,1-4,6-7H2
InChIKeyKBHSFZORTYLFEP-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.63
Rot. Bonds2

About 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol

1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol (PubChem CID 103451994) has the molecular formula C12H17BrO2S and a molecular weight of 305.24 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol
PubChem CID103451994
Molecular FormulaC12H17BrO2S
Molecular Weight305.24 g/mol
Exact Mass304.01
IUPAC Name1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol
SMILESOC(c1sccc1Br)C1(O)CCCCCC1
InChIInChI=1S/C12H17BrO2S/c13-9-5-8-16-10(9)11(14)12(15)6-3-1-2-4-7-12/h5,8,11,14-15H,1-4,6-7H2
InChIKeyKBHSFZORTYLFEP-UHFFFAOYSA-N
XLogP3.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol?
The IUPAC name of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol (CID 103451994) is 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol is OC(c1sccc1Br)C1(O)CCCCCC1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol?
The InChIKey is KBHSFZORTYLFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2S/c13-9-5-8-16-10(9)11(14)12(15)6-3-1-2-4-7-12/h5,8,11,14-15H,1-4,6-7H2.
What are the key properties of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol?
1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol has a molecular weight of 305.24 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol is sourced from PubChem (CID 103451994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).