[4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium

C10H15O2S2+ — CID 143928964

IUPAC[4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium
SMILESOCC(O)CSCc1ccc([SH2+])cc1
InChIInChI=1S/C10H14O2S2/c11-5-9(12)7-14-6-8-1-3-10(13)4-2-8/h1-4,9,11-13H,5-7H2/p+1
InChIKeyLWMPKIUFRBZSGA-UHFFFAOYSA-O
MW231.36 g/mol
LogP0.64
Rot. Bonds5

About [4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium

[4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium (PubChem CID 143928964) has the molecular formula C10H15O2S2+ and a molecular weight of 231.36 g/mol. Its IUPAC name is [4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium.

Molecular Properties

Compound Name[4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium
PubChem CID143928964
Molecular FormulaC10H15O2S2+
Molecular Weight231.36 g/mol
Exact Mass231.05
IUPAC Name[4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium
SMILESOCC(O)CSCc1ccc([SH2+])cc1
InChIInChI=1S/C10H14O2S2/c11-5-9(12)7-14-6-8-1-3-10(13)4-2-8/h1-4,9,11-13H,5-7H2/p+1
InChIKeyLWMPKIUFRBZSGA-UHFFFAOYSA-O
XLogP0.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 78912115
3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol
CID 79682663
(2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol
CID 97049217
3-(furan-3-ylmethylsulfanyl)propane-1,2-diol
CID 83171742
3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 115558397
3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol
CID 79682804
3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 79671982
(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol
CID 2058941
1-benzylsulfanyl-3-phenylmethoxypropan-2-ol
CID 14948166
3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol
CID 71924619
3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 81154694

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium?
The IUPAC name of [4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium (CID 143928964) is [4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium.
What is the SMILES notation for [4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium?
The canonical SMILES for [4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium is OCC(O)CSCc1ccc([SH2+])cc1.
What is the InChIKey of [4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium?
The InChIKey is LWMPKIUFRBZSGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14O2S2/c11-5-9(12)7-14-6-8-1-3-10(13)4-2-8/h1-4,9,11-13H,5-7H2/p+1.
What are the key properties of [4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium?
[4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium has a molecular weight of 231.36 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium is sourced from PubChem (CID 143928964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).