2-pentylsulfanyl-2-phenylethanol

C13H20OS — CID 102415484

IUPAC2-pentylsulfanyl-2-phenylethanol
SMILESCCCCCSC(CO)c1ccccc1
InChIInChI=1S/C13H20OS/c1-2-3-7-10-15-13(11-14)12-8-5-4-6-9-12/h4-6,8-9,13-14H,2-3,7,10-11H2,1H3
InChIKeyWZXVBOHITOPUKW-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.64
Rot. Bonds7

About 2-pentylsulfanyl-2-phenylethanol

2-pentylsulfanyl-2-phenylethanol (PubChem CID 102415484) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-pentylsulfanyl-2-phenylethanol.

Molecular Properties

Compound Name2-pentylsulfanyl-2-phenylethanol
PubChem CID102415484
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name2-pentylsulfanyl-2-phenylethanol
SMILESCCCCCSC(CO)c1ccccc1
InChIInChI=1S/C13H20OS/c1-2-3-7-10-15-13(11-14)12-8-5-4-6-9-12/h4-6,8-9,13-14H,2-3,7,10-11H2,1H3
InChIKeyWZXVBOHITOPUKW-UHFFFAOYSA-N
XLogP3.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-pentylsulfanyl-2-phenylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-nitro-1-pentylsulfanylethyl)benzene
CID 25207858
1-(2-heptylsulfanyl-2-phenylethyl)imidazole
CID 21402516
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
2-phenyl-2-phenylsulfanylethanol
CID 11264720
2-tetracosylsulfanylphenol
CID 139712021
nickel;octylsulfanylbenzene
CID 157277722
(1R)-1-phenyloctan-1-ol
CID 12794259
3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine
CID 107763049
2-benzhydryloxyheptan-1-ol
CID 71337534
2-butylsulfanyl-1,2-diphenylethanone
CID 4125598
butylsulfanyl(1-phenylethylsulfanyl)methanethione
CID 87857320
N-methyl-2-pentylsulfanyl-1-phenylethanamine
CID 107762924

Frequently Asked Questions

What is the IUPAC name of 2-pentylsulfanyl-2-phenylethanol?
The IUPAC name of 2-pentylsulfanyl-2-phenylethanol (CID 102415484) is 2-pentylsulfanyl-2-phenylethanol.
What is the SMILES notation for 2-pentylsulfanyl-2-phenylethanol?
The canonical SMILES for 2-pentylsulfanyl-2-phenylethanol is CCCCCSC(CO)c1ccccc1.
What is the InChIKey of 2-pentylsulfanyl-2-phenylethanol?
The InChIKey is WZXVBOHITOPUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-2-3-7-10-15-13(11-14)12-8-5-4-6-9-12/h4-6,8-9,13-14H,2-3,7,10-11H2,1H3.
What are the key properties of 2-pentylsulfanyl-2-phenylethanol?
2-pentylsulfanyl-2-phenylethanol has a molecular weight of 224.37 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylsulfanyl-2-phenylethanol is sourced from PubChem (CID 102415484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).