1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol

C16H25BrOS — CID 65151469

IUPAC1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol
SMILESCC(C)(C)C1CCCC(O)(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C16H25BrOS/c1-15(2,3)12-5-4-7-16(18,8-6-12)10-14-9-13(17)11-19-14/h9,11-12,18H,4-8,10H2,1-3H3
InChIKeyXLJQPWJVNVUHEO-UHFFFAOYSA-N
MW345.35 g/mol
LogP5.41
Rot. Bonds2

About 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol

1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol (PubChem CID 65151469) has the molecular formula C16H25BrOS and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol
PubChem CID65151469
Molecular FormulaC16H25BrOS
Molecular Weight345.35 g/mol
Exact Mass344.08
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol
SMILESCC(C)(C)C1CCCC(O)(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C16H25BrOS/c1-15(2,3)12-5-4-7-16(18,8-6-12)10-14-9-13(17)11-19-14/h9,11-12,18H,4-8,10H2,1-3H3
InChIKeyXLJQPWJVNVUHEO-UHFFFAOYSA-N
XLogP5.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.35
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol (CID 65151469) is 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol is CC(C)(C)C1CCCC(O)(Cc2cc(Br)cs2)CC1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol?
The InChIKey is XLJQPWJVNVUHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrOS/c1-15(2,3)12-5-4-7-16(18,8-6-12)10-14-9-13(17)11-19-14/h9,11-12,18H,4-8,10H2,1-3H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol?
1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol has a molecular weight of 345.35 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol is sourced from PubChem (CID 65151469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).