1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol

C21H20OS2 — CID 11291133

IUPAC1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol
SMILESOC(CC(Sc1ccccc1)Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H20OS2/c22-20(17-10-4-1-5-11-17)16-21(23-18-12-6-2-7-13-18)24-19-14-8-3-9-15-19/h1-15,20-22H,16H2
InChIKeyNNVMKWDBVOOTSC-UHFFFAOYSA-N
MW352.52 g/mol
LogP6.02
Rot. Bonds7

About 1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol

1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol (PubChem CID 11291133) has the molecular formula C21H20OS2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol
PubChem CID11291133
Molecular FormulaC21H20OS2
Molecular Weight352.52 g/mol
Exact Mass352.10
IUPAC Name1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol
SMILESOC(CC(Sc1ccccc1)Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H20OS2/c22-20(17-10-4-1-5-11-17)16-21(23-18-12-6-2-7-13-18)24-19-14-8-3-9-15-19/h1-15,20-22H,16H2
InChIKeyNNVMKWDBVOOTSC-UHFFFAOYSA-N
XLogP6.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1,3-diphenylpropane-1,3-diol);nickel
CID 5232029
tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate
CID 168793676
(1S)-2-chloro-1-phenylethanol
CID 643323
(2R,4R)-4-phenylbutane-1,2,4-triol
CID 14940547
phenyl(phenylsulfanyl)methanethiol
CID 54438170
(1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol
CID 134976119
2-phenyl-2-phenylsulfanylethanol
CID 11264720
(1R)-3,3-dimethoxy-1-phenylpropan-1-ol
CID 11687059
4,4-dimethyl-1-phenylpentane-1,3-diol
CID 14869149
(E)-1-phenyl-4-phenylsulfanylbut-3-en-1-ol
CID 12653805
(1R)-1,2-diphenylethanol
CID 1379022
1-phenyl-2-phosphanylethanol
CID 572080

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol?
The IUPAC name of 1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol (CID 11291133) is 1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol.
What is the SMILES notation for 1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol?
The canonical SMILES for 1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol is OC(CC(Sc1ccccc1)Sc1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol?
The InChIKey is NNVMKWDBVOOTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20OS2/c22-20(17-10-4-1-5-11-17)16-21(23-18-12-6-2-7-13-18)24-19-14-8-3-9-15-19/h1-15,20-22H,16H2.
What are the key properties of 1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol?
1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol has a molecular weight of 352.52 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol is sourced from PubChem (CID 11291133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).