3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one

C14H19BrO2S — CID 116751115

IUPAC3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one
SMILESCOC(C(=O)Cc1cc(Br)cs1)C1CCCCC1
InChIInChI=1S/C14H19BrO2S/c1-17-14(10-5-3-2-4-6-10)13(16)8-12-7-11(15)9-18-12/h7,9-10,14H,2-6,8H2,1H3
InChIKeyCKDUCJCEXYGTND-UHFFFAOYSA-N
MW331.28 g/mol
LogP4.22
Rot. Bonds5

About 3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one

3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one (PubChem CID 116751115) has the molecular formula C14H19BrO2S and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one
PubChem CID116751115
Molecular FormulaC14H19BrO2S
Molecular Weight331.28 g/mol
Exact Mass330.03
IUPAC Name3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one
SMILESCOC(C(=O)Cc1cc(Br)cs1)C1CCCCC1
InChIInChI=1S/C14H19BrO2S/c1-17-14(10-5-3-2-4-6-10)13(16)8-12-7-11(15)9-18-12/h7,9-10,14H,2-6,8H2,1H3
InChIKeyCKDUCJCEXYGTND-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(4-bromothiophen-2-yl)cyclopropanecarboxylate
CID 118433190
Ethyl trans-2-(4-bromothiophen-2-yl)cyclopropanecarboxylate
CID 118433192
[4-(5-Bromothiophen-2-yl)-2-oxocyclohexyl] acetate
CID 121378598
4-(5-Bromothiophen-2-yl)-2-methoxycyclopentan-1-one
CID 137483573
1-(3-Bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone
CID 43798171
1-(3-Bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone
CID 43798231
1-(3-Bromothiophen-2-yl)-2-(2-methylcyclohexyl)oxyethanone
CID 43798437
1-(3-Bromothiophen-2-yl)-2-(4-methylcyclohexyl)oxyethanone
CID 43798642
1-(3-Bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800871
2-[(4-Bromothiophen-2-yl)methyl]cyclohexan-1-one
CID 61744652
2-[(4-Bromothiophen-2-yl)methyl]-4-methylcyclohexan-1-one
CID 61744856
2-[(4-Bromothiophen-2-yl)methyl]-4-ethylcyclohexan-1-one
CID 61744857

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one?
The IUPAC name of 3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one (CID 116751115) is 3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one is COC(C(=O)Cc1cc(Br)cs1)C1CCCCC1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one?
The InChIKey is CKDUCJCEXYGTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2S/c1-17-14(10-5-3-2-4-6-10)13(16)8-12-7-11(15)9-18-12/h7,9-10,14H,2-6,8H2,1H3.
What are the key properties of 3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one?
3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one has a molecular weight of 331.28 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one is sourced from PubChem (CID 116751115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).