3-phenyl-3-sulfanylpropane-1,1-diol

C9H12O2S — CID 145478594

IUPAC3-phenyl-3-sulfanylpropane-1,1-diol
SMILESOC(O)CC(S)c1ccccc1
InChIInChI=1S/C9H12O2S/c10-9(11)6-8(12)7-4-2-1-3-5-7/h1-5,8-12H,6H2
InChIKeyYANJOOTYWVIHTF-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.36
Rot. Bonds3

About 3-phenyl-3-sulfanylpropane-1,1-diol

3-phenyl-3-sulfanylpropane-1,1-diol (PubChem CID 145478594) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-phenyl-3-sulfanylpropane-1,1-diol.

Molecular Properties

Compound Name3-phenyl-3-sulfanylpropane-1,1-diol
PubChem CID145478594
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name3-phenyl-3-sulfanylpropane-1,1-diol
SMILESOC(O)CC(S)c1ccccc1
InChIInChI=1S/C9H12O2S/c10-9(11)6-8(12)7-4-2-1-3-5-7/h1-5,8-12H,6H2
InChIKeyYANJOOTYWVIHTF-UHFFFAOYSA-N
XLogP1.36
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-phenylbutane-1,1-diol
CID 18417931
bis(1,3-diphenylpropane-1,3-diol);nickel
CID 5232029
ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)
CID 87208179
tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate
CID 168793676
phenyl(sulfanyl)methanol;phosphorous acid
CID 173449716
1,2-diphenylethane-1,2-diol
CID 159073808
bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol
CID 87494521
phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol
CID 10403885
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
4-phenylheptane-2,6-diol
CID 173150769
2-(dibenzylamino)-1-phenylethanethiol
CID 134972021
2-chloro-N-(2-phenyl-2-sulfanylethyl)acetamide
CID 57036315

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-sulfanylpropane-1,1-diol?
The IUPAC name of 3-phenyl-3-sulfanylpropane-1,1-diol (CID 145478594) is 3-phenyl-3-sulfanylpropane-1,1-diol.
What is the SMILES notation for 3-phenyl-3-sulfanylpropane-1,1-diol?
The canonical SMILES for 3-phenyl-3-sulfanylpropane-1,1-diol is OC(O)CC(S)c1ccccc1.
What is the InChIKey of 3-phenyl-3-sulfanylpropane-1,1-diol?
The InChIKey is YANJOOTYWVIHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c10-9(11)6-8(12)7-4-2-1-3-5-7/h1-5,8-12H,6H2.
What are the key properties of 3-phenyl-3-sulfanylpropane-1,1-diol?
3-phenyl-3-sulfanylpropane-1,1-diol has a molecular weight of 184.26 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-sulfanylpropane-1,1-diol is sourced from PubChem (CID 145478594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).