1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol

C11H16OS2 — CID 117329270

IUPAC1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol
SMILESCSc1cccc(CC(C)O)c1SC
InChIInChI=1S/C11H16OS2/c1-8(12)7-9-5-4-6-10(13-2)11(9)14-3/h4-6,8,12H,7H2,1-3H3
InChIKeyADGNQHFHOARTAW-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.05
Rot. Bonds4

About 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol

1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol (PubChem CID 117329270) has the molecular formula C11H16OS2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol
PubChem CID117329270
Molecular FormulaC11H16OS2
Molecular Weight228.38 g/mol
Exact Mass228.06
IUPAC Name1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol
SMILESCSc1cccc(CC(C)O)c1SC
InChIInChI=1S/C11H16OS2/c1-8(12)7-9-5-4-6-10(13-2)11(9)14-3/h4-6,8,12H,7H2,1-3H3
InChIKeyADGNQHFHOARTAW-UHFFFAOYSA-N
XLogP3.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
CID 117394679
1-[[2,3-bis(methylsulfanyl)phenyl]methylsulfanyl]-2,3-bis(methylsulfanyl)benzene
CID 155282651
1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one
CID 117325853
2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine
CID 117327527
(2R)-1-(3-bromo-2-fluorophenyl)propan-2-ol
CID 95757294
1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117353690
3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117325703
ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene
CID 177025711
1-(2,3-dichlorophenyl)propan-2-ol;methanol
CID 144705964
1-[2,3-bis(aminomethyl)phenyl]propan-2-ol
CID 101292367
1-(2-chloro-3-methylphenyl)propan-2-ol
CID 117279944
2-[2-(2-hydroxypropyl)phenyl]acetic acid
CID 117111520

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol?
The IUPAC name of 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol (CID 117329270) is 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol.
What is the SMILES notation for 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol?
The canonical SMILES for 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol is CSc1cccc(CC(C)O)c1SC.
What is the InChIKey of 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol?
The InChIKey is ADGNQHFHOARTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS2/c1-8(12)7-9-5-4-6-10(13-2)11(9)14-3/h4-6,8,12H,7H2,1-3H3.
What are the key properties of 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol?
1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol has a molecular weight of 228.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol is sourced from PubChem (CID 117329270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).