1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol

C17H25BrOS — CID 65147937

IUPAC1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol
SMILESOC1(Cc2sccc2Br)CCCCC1C1CCCCC1
InChIInChI=1S/C17H25BrOS/c18-15-9-11-20-16(15)12-17(19)10-5-4-8-14(17)13-6-2-1-3-7-13/h9,11,13-14,19H,1-8,10,12H2
InChIKeyGFHBVOOSMLDLTM-UHFFFAOYSA-N
MW357.36 g/mol
LogP5.55
Rot. Bonds3

About 1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol

1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol (PubChem CID 65147937) has the molecular formula C17H25BrOS and a molecular weight of 357.36 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol
PubChem CID65147937
Molecular FormulaC17H25BrOS
Molecular Weight357.36 g/mol
Exact Mass356.08
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol
SMILESOC1(Cc2sccc2Br)CCCCC1C1CCCCC1
InChIInChI=1S/C17H25BrOS/c18-15-9-11-20-16(15)12-17(19)10-5-4-8-14(17)13-6-2-1-3-7-13/h9,11,13-14,19H,1-8,10,12H2
InChIKeyGFHBVOOSMLDLTM-UHFFFAOYSA-N
XLogP5.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.36
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol (CID 65147937) is 1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol is OC1(Cc2sccc2Br)CCCCC1C1CCCCC1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol?
The InChIKey is GFHBVOOSMLDLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrOS/c18-15-9-11-20-16(15)12-17(19)10-5-4-8-14(17)13-6-2-1-3-7-13/h9,11,13-14,19H,1-8,10,12H2.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol?
1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol has a molecular weight of 357.36 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-2-cyclohexylcyclohexan-1-ol is sourced from PubChem (CID 65147937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).