2-[(4-aminophenyl)methylsulfanyl]ethanol

C9H13NOS — CID 43617415

IUPAC2-[(4-aminophenyl)methylsulfanyl]ethanol
SMILESNc1ccc(CSCCO)cc1
InChIInChI=1S/C9H13NOS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4,11H,5-7,10H2
InChIKeyKHLAINYLMVYHPR-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.49
Rot. Bonds4

About 2-[(4-aminophenyl)methylsulfanyl]ethanol

2-[(4-aminophenyl)methylsulfanyl]ethanol (PubChem CID 43617415) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[(4-aminophenyl)methylsulfanyl]ethanol
PubChem CID43617415
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name2-[(4-aminophenyl)methylsulfanyl]ethanol
SMILESNc1ccc(CSCCO)cc1
InChIInChI=1S/C9H13NOS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4,11H,5-7,10H2
InChIKeyKHLAINYLMVYHPR-UHFFFAOYSA-N
XLogP1.49
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
CID 82178386
4-[(4-methylphenyl)methylsulfanylmethyl]aniline
CID 82177912
4-[(4-fluorophenyl)methylsulfanylmethyl]aniline
CID 82177943
4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
CID 82178515
2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol
CID 70808952
2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol
CID 62188441
2-[(6-hydrazinyl-3-pyridinyl)methylsulfanyl]ethanol
CID 62252509
4-(hydroperoxysulfanylmethyl)aniline
CID 89243282
2-[(2-amino-4-fluorophenyl)methylsulfanyl]ethanol
CID 64770405
2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol
CID 43502496
3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol
CID 66102649
4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline
CID 94805115

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methylsulfanyl]ethanol?
The IUPAC name of 2-[(4-aminophenyl)methylsulfanyl]ethanol (CID 43617415) is 2-[(4-aminophenyl)methylsulfanyl]ethanol.
What is the SMILES notation for 2-[(4-aminophenyl)methylsulfanyl]ethanol?
The canonical SMILES for 2-[(4-aminophenyl)methylsulfanyl]ethanol is Nc1ccc(CSCCO)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methylsulfanyl]ethanol?
The InChIKey is KHLAINYLMVYHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4,11H,5-7,10H2.
What are the key properties of 2-[(4-aminophenyl)methylsulfanyl]ethanol?
2-[(4-aminophenyl)methylsulfanyl]ethanol has a molecular weight of 183.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methylsulfanyl]ethanol is sourced from PubChem (CID 43617415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).