1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol

C12H16O3S2 — CID 117434012

IUPAC1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol
SMILESCSc1ccc(CC2(O)CC2)cc1S(C)(=O)=O
InChIInChI=1S/C12H16O3S2/c1-16-10-4-3-9(8-12(13)5-6-12)7-11(10)17(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyHNNCOLPBIHOPBB-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.88
Rot. Bonds4

About 1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol

1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol (PubChem CID 117434012) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol
PubChem CID117434012
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC Name1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol
SMILESCSc1ccc(CC2(O)CC2)cc1S(C)(=O)=O
InChIInChI=1S/C12H16O3S2/c1-16-10-4-3-9(8-12(13)5-6-12)7-11(10)17(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyHNNCOLPBIHOPBB-UHFFFAOYSA-N
XLogP1.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methyl-4-methylsulfanylphenyl)methyl]cyclopropan-1-ol
CID 117298022
1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine
CID 117482499
1-[(2,6-difluoro-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol
CID 117409974
1-[(4-fluoro-3-methylsulfonylphenyl)methyl]cyclopropan-1-amine
CID 117360007
1-[(2,3-difluoro-4-methylsulfonylphenyl)methyl]cyclopropan-1-ol
CID 117409977
1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]cyclopropan-1-ol
CID 117409978
1-[(3,4-dimethylphenyl)methyl]cyclopropan-1-ol
CID 62669689
2-fluoro-6-[(1-hydroxycyclopropyl)methyl]-3-methylsulfonylphenol
CID 117404537
4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene
CID 117479040
1-[[3-(dimethylamino)-4-fluorophenyl]methyl]cyclopropan-1-ol
CID 117117535
ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate
CID 117487143
1-[[3-(2-fluoropropan-2-yl)phenyl]methyl]cyclopropan-1-ol
CID 117297832

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol?
The IUPAC name of 1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol (CID 117434012) is 1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol?
The canonical SMILES for 1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol is CSc1ccc(CC2(O)CC2)cc1S(C)(=O)=O.
What is the InChIKey of 1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol?
The InChIKey is HNNCOLPBIHOPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S2/c1-16-10-4-3-9(8-12(13)5-6-12)7-11(10)17(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3.
What are the key properties of 1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol?
1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol has a molecular weight of 272.39 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanyl-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol is sourced from PubChem (CID 117434012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).