1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol

C14H21BrOS — CID 65151707

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H21BrOS/c1-13(2)6-3-7-14(16,9-8-13)10-11-4-5-12(15)17-11/h4-5,16H,3,6-10H2,1-2H3
InChIKeySXKPZCPGIJNYRD-UHFFFAOYSA-N
MW317.29 g/mol
LogP4.77
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol

1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol (PubChem CID 65151707) has the molecular formula C14H21BrOS and a molecular weight of 317.29 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol
PubChem CID65151707
Molecular FormulaC14H21BrOS
Molecular Weight317.29 g/mol
Exact Mass316.05
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H21BrOS/c1-13(2)6-3-7-14(16,9-8-13)10-11-4-5-12(15)17-11/h4-5,16H,3,6-10H2,1-2H3
InChIKeySXKPZCPGIJNYRD-UHFFFAOYSA-N
XLogP4.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-3-ethylcyclohexan-1-ol
CID 65148847
4-[(5-bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-ol
CID 65146378
1-[(5-bromothiophen-2-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 65147375
4-[(5-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-ol
CID 65146428
1-[(5-bromothiophen-2-yl)methyl]-3,3,5-trimethylcyclohexan-1-ol
CID 65147426
1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol
CID 65151955
1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane
CID 65282791
[1-[(5-bromothiophen-2-yl)methyl]cyclobutyl]methanamine
CID 65194183
1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol
CID 79818593
N-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-amine
CID 65083500
1-[(2,5-dimethylphenyl)methyl]-4,4-dimethylcycloheptan-1-ol
CID 65085641
N-[[1-[(5-bromothiophen-2-yl)methyl]cyclohexyl]methyl]ethanamine
CID 63507818

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol (CID 65151707) is 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol is CC1(C)CCCC(O)(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol?
The InChIKey is SXKPZCPGIJNYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrOS/c1-13(2)6-3-7-14(16,9-8-13)10-11-4-5-12(15)17-11/h4-5,16H,3,6-10H2,1-2H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol?
1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol has a molecular weight of 317.29 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol is sourced from PubChem (CID 65151707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).