[4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol

C13H20O3S2 — CID 110007047

IUPAC[4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol
SMILESCC(CSCc1ccc(CO)cc1)CS(C)(=O)=O
InChIInChI=1S/C13H20O3S2/c1-11(10-18(2,15)16)8-17-9-13-5-3-12(7-14)4-6-13/h3-6,11,14H,7-10H2,1-2H3
InChIKeyNZTJJNOJLKCLAC-UHFFFAOYSA-N
MW288.43 g/mol
LogP2.09
Rot. Bonds7

About [4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol

[4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol (PubChem CID 110007047) has the molecular formula C13H20O3S2 and a molecular weight of 288.43 g/mol. Its IUPAC name is [4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol
PubChem CID110007047
Molecular FormulaC13H20O3S2
Molecular Weight288.43 g/mol
Exact Mass288.09
IUPAC Name[4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol
SMILESCC(CSCc1ccc(CO)cc1)CS(C)(=O)=O
InChIInChI=1S/C13H20O3S2/c1-11(10-18(2,15)16)8-17-9-13-5-3-12(7-14)4-6-13/h3-6,11,14H,7-10H2,1-2H3
InChIKeyNZTJJNOJLKCLAC-UHFFFAOYSA-N
XLogP2.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methylbutylsulfanylmethyl)phenyl]methanol
CID 103946497
3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one
CID 155953393
4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide
CID 66226072
[4-[[cyclopropyl(1-methylsulfonylpropan-2-yl)amino]methyl]phenyl]methanol
CID 110009027
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide
CID 66103833
4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid
CID 60657009
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methylacetamide
CID 83518674
2-amino-4-(2-methylbutylsulfanylmethyl)phenol
CID 107748818
4-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-N-methylbenzamide
CID 110006835
4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
CID 166731783
3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole
CID 97320417
3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914111

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol?
The IUPAC name of [4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol (CID 110007047) is [4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol.
What is the SMILES notation for [4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol?
The canonical SMILES for [4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol is CC(CSCc1ccc(CO)cc1)CS(C)(=O)=O.
What is the InChIKey of [4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol?
The InChIKey is NZTJJNOJLKCLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S2/c1-11(10-18(2,15)16)8-17-9-13-5-3-12(7-14)4-6-13/h3-6,11,14H,7-10H2,1-2H3.
What are the key properties of [4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol?
[4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol has a molecular weight of 288.43 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol is sourced from PubChem (CID 110007047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).