[3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol

C11H16O3S2 — CID 66346984

IUPAC[3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol
SMILESCS(=O)(=O)CCCSc1cccc(CO)c1
InChIInChI=1S/C11H16O3S2/c1-16(13,14)7-3-6-15-11-5-2-4-10(8-11)9-12/h2,4-5,8,12H,3,6-7,9H2,1H3
InChIKeyPBWXNFWQNIHCSN-UHFFFAOYSA-N
MW260.38 g/mol
LogP1.71
Rot. Bonds6

About [3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol

[3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol (PubChem CID 66346984) has the molecular formula C11H16O3S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is [3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name[3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol
PubChem CID66346984
Molecular FormulaC11H16O3S2
Molecular Weight260.38 g/mol
Exact Mass260.05
IUPAC Name[3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol
SMILESCS(=O)(=O)CCCSc1cccc(CO)c1
InChIInChI=1S/C11H16O3S2/c1-16(13,14)7-3-6-15-11-5-2-4-10(8-11)9-12/h2,4-5,8,12H,3,6-7,9H2,1H3
InChIKeyPBWXNFWQNIHCSN-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-pentylsulfanylphenyl)methanol
CID 66347769
4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide
CID 66349537
methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 66347189
(3-pent-4-enylsulfanylphenyl)methanol
CID 66347975
[3-[2-(dimethylamino)ethylsulfanyl]phenyl]methanol
CID 66347194
4-(3-methylsulfonylpropylsulfanyl)phenol
CID 63192332
[4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol
CID 113372007
1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 64662700
N-ethyl-3-[3-(hydroxymethyl)phenyl]sulfanylpropanamide
CID 66347205
[3-(2-ethylsulfonylethylsulfanyl)phenyl]methanamine
CID 66354536
3-(3-ethylsulfonylpropylsulfanyl)benzoic acid
CID 65094320
N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348142

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol?
The IUPAC name of [3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol (CID 66346984) is [3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol.
What is the SMILES notation for [3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol?
The canonical SMILES for [3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol is CS(=O)(=O)CCCSc1cccc(CO)c1.
What is the InChIKey of [3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol?
The InChIKey is PBWXNFWQNIHCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S2/c1-16(13,14)7-3-6-15-11-5-2-4-10(8-11)9-12/h2,4-5,8,12H,3,6-7,9H2,1H3.
What are the key properties of [3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol?
[3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol has a molecular weight of 260.38 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol is sourced from PubChem (CID 66346984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).