1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol

C12H15BrO2S — CID 117488242

IUPAC1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol
SMILESCOc1c(Br)cc(CC2(O)CC2)cc1SC
InChIInChI=1S/C12H15BrO2S/c1-15-11-9(13)5-8(6-10(11)16-2)7-12(14)3-4-12/h5-6,14H,3-4,7H2,1-2H3
InChIKeyUCIJGPPSHRHMDP-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.25
Rot. Bonds4

About 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol

1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol (PubChem CID 117488242) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol
PubChem CID117488242
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol
SMILESCOc1c(Br)cc(CC2(O)CC2)cc1SC
InChIInChI=1S/C12H15BrO2S/c1-15-11-9(13)5-8(6-10(11)16-2)7-12(14)3-4-12/h5-6,14H,3-4,7H2,1-2H3
InChIKeyUCIJGPPSHRHMDP-UHFFFAOYSA-N
XLogP3.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine
CID 117486894
3-(3-bromo-4-methoxy-5-methylsulfanylphenyl)propan-1-ol
CID 117470282
1-[(3-bromo-5-ethyl-2-methoxyphenyl)methyl]cyclopropan-1-ol
CID 117459103
1-[(3,5-dimethoxyphenyl)methyl]cyclopropan-1-ol
CID 117297692
1-[(3-bromo-5-fluoro-4-methoxyphenyl)methyl]cyclopropan-1-amine
CID 117437506
1-[(3-bromo-5-fluoro-2,4-dimethoxyphenyl)methyl]cyclopropan-1-ol
CID 117490447
1-[(3-bromo-2-methoxy-4,6-dimethylphenyl)methyl]cyclopropan-1-ol
CID 117459099
1-[(3-methyl-4-methylsulfanylphenyl)methyl]cyclopropan-1-ol
CID 117298022
1-[(3-bromo-4-chloro-5-fluorophenyl)methyl]cyclopropan-1-ol
CID 117448563
1-[(3-bromo-2,5-dimethoxy-4-methylphenyl)methyl]cyclopropan-1-ol
CID 117485084
1-[(3-methoxyphenyl)methyl]cyclopropan-1-ol
CID 62669869
1-bromo-2-methoxy-3-methylsulfanyl-5-(trifluoromethyl)benzene
CID 164895108

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol?
The IUPAC name of 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol (CID 117488242) is 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol?
The canonical SMILES for 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol is COc1c(Br)cc(CC2(O)CC2)cc1SC.
What is the InChIKey of 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol?
The InChIKey is UCIJGPPSHRHMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-15-11-9(13)5-8(6-10(11)16-2)7-12(14)3-4-12/h5-6,14H,3-4,7H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol?
1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol has a molecular weight of 303.22 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol is sourced from PubChem (CID 117488242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).