3-(3-sulfanylpropyl)phenol

C9H12OS — CID 57206434

IUPAC3-(3-sulfanylpropyl)phenol
SMILESOc1cccc(CCCS)c1
InChIInChI=1S/C9H12OS/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7,10-11H,2,4,6H2
InChIKeyCWLFCMJFUXGFOK-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.25
Rot. Bonds3

About 3-(3-sulfanylpropyl)phenol

3-(3-sulfanylpropyl)phenol (PubChem CID 57206434) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 3-(3-sulfanylpropyl)phenol.

Molecular Properties

Compound Name3-(3-sulfanylpropyl)phenol
PubChem CID57206434
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3-(3-sulfanylpropyl)phenol
SMILESOc1cccc(CCCS)c1
InChIInChI=1S/C9H12OS/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7,10-11H,2,4,6H2
InChIKeyCWLFCMJFUXGFOK-UHFFFAOYSA-N
XLogP2.25
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[12-(3-hydroxyphenyl)dodecyl]phenol
CID 169297924
3-(4-hydroxybutyl)phenol
CID 19991537
3-(4-iodobutyl)phenol
CID 174588102
3-hentriacontylphenol
CID 101292722
3-octacosylphenol
CID 101292719
3-[2-[4-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]phenyl]ethyl]phenol
CID 172870683
3-[2-[2-(3-hydroxyphenyl)ethoxy]ethyl]phenol
CID 23050674
ethane;5-(3-hydroxyphenyl)pentan-2-one
CID 142810997
2-(3-hydroxyphenyl)ethylboronic acid
CID 55255673
methyl 4-(3-hydroxyphenyl)butanoate
CID 54142007
N-[2-(3-hydroxyphenyl)ethyl]-2-sulfanylacetamide
CID 141064187
3-(2-aminooxyethyl)phenol
CID 83479668

Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylpropyl)phenol?
The IUPAC name of 3-(3-sulfanylpropyl)phenol (CID 57206434) is 3-(3-sulfanylpropyl)phenol.
What is the SMILES notation for 3-(3-sulfanylpropyl)phenol?
The canonical SMILES for 3-(3-sulfanylpropyl)phenol is Oc1cccc(CCCS)c1.
What is the InChIKey of 3-(3-sulfanylpropyl)phenol?
The InChIKey is CWLFCMJFUXGFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7,10-11H,2,4,6H2.
What are the key properties of 3-(3-sulfanylpropyl)phenol?
3-(3-sulfanylpropyl)phenol has a molecular weight of 168.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylpropyl)phenol is sourced from PubChem (CID 57206434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).