2-(3-benzylsulfanylpropyl)phenol

C16H18OS — CID 15322693

IUPAC2-(3-benzylsulfanylpropyl)phenol
SMILESOc1ccccc1CCCSCc1ccccc1
InChIInChI=1S/C16H18OS/c17-16-11-5-4-9-15(16)10-6-12-18-13-14-7-2-1-3-8-14/h1-5,7-9,11,17H,6,10,12-13H2
InChIKeyDNXFBRRGAPDDRL-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.26
Rot. Bonds6

About 2-(3-benzylsulfanylpropyl)phenol

2-(3-benzylsulfanylpropyl)phenol (PubChem CID 15322693) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-(3-benzylsulfanylpropyl)phenol.

Molecular Properties

Compound Name2-(3-benzylsulfanylpropyl)phenol
PubChem CID15322693
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name2-(3-benzylsulfanylpropyl)phenol
SMILESOc1ccccc1CCCSCc1ccccc1
InChIInChI=1S/C16H18OS/c17-16-11-5-4-9-15(16)10-6-12-18-13-14-7-2-1-3-8-14/h1-5,7-9,11,17H,6,10,12-13H2
InChIKeyDNXFBRRGAPDDRL-UHFFFAOYSA-N
XLogP4.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
2-(12-phenyldodecyl)phenol
CID 70505621
1-azido-2-(3-benzylsulfanylpropyl)benzene
CID 10493251
4-(2-benzylsulfanylethyl)phenol
CID 160730782
4-(3-phenylpropylsulfanylmethyl)benzoic acid
CID 82178239
4-benzylsulfanylbutanoic acid
CID 22388924
2-(2-phenylethyl)phenol;hydrate
CID 157150935
4-benzylsulfanylbutylsulfanylbenzene
CID 10803322
CID 175749710
CID 175749710
2-fluoroethylsulfanylmethylbenzene
CID 15639805
tris(4-benzylsulfanylbutyl) borate
CID 139922331

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfanylpropyl)phenol?
The IUPAC name of 2-(3-benzylsulfanylpropyl)phenol (CID 15322693) is 2-(3-benzylsulfanylpropyl)phenol.
What is the SMILES notation for 2-(3-benzylsulfanylpropyl)phenol?
The canonical SMILES for 2-(3-benzylsulfanylpropyl)phenol is Oc1ccccc1CCCSCc1ccccc1.
What is the InChIKey of 2-(3-benzylsulfanylpropyl)phenol?
The InChIKey is DNXFBRRGAPDDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c17-16-11-5-4-9-15(16)10-6-12-18-13-14-7-2-1-3-8-14/h1-5,7-9,11,17H,6,10,12-13H2.
What are the key properties of 2-(3-benzylsulfanylpropyl)phenol?
2-(3-benzylsulfanylpropyl)phenol has a molecular weight of 258.39 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfanylpropyl)phenol is sourced from PubChem (CID 15322693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).