1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione

C16H23NOS — CID 130267034

IUPAC1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione
SMILESCCCCCCN1C(=S)CCC1(O)c1ccccc1
InChIInChI=1S/C16H23NOS/c1-2-3-4-8-13-17-15(19)11-12-16(17,18)14-9-6-5-7-10-14/h5-7,9-10,18H,2-4,8,11-13H2,1H3
InChIKeyNBMFJBLIKHJDOM-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.84
Rot. Bonds6

About 1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione

1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione (PubChem CID 130267034) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione.

Molecular Properties

Compound Name1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione
PubChem CID130267034
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione
SMILESCCCCCCN1C(=S)CCC1(O)c1ccccc1
InChIInChI=1S/C16H23NOS/c1-2-3-4-8-13-17-15(19)11-12-16(17,18)14-9-6-5-7-10-14/h5-7,9-10,18H,2-4,8,11-13H2,1H3
InChIKeyNBMFJBLIKHJDOM-UHFFFAOYSA-N
XLogP3.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56661626
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CID 56597352
1-hexyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride
CID 67764311
2-butyl-3-hydroxy-3-phenylisoindol-1-one
CID 4086644
1-butyl-3-phenylpyrrolidin-3-ol
CID 154183596
(2R,3S)-1-butyl-2-methyl-3-phenylpyrrolidin-3-ol
CID 125492661
3-hexyl-1-phenylcyclobutan-1-ol
CID 10585684
2-pentadecyl-1-phenylcyclobutan-1-ol
CID 66721936
4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol
CID 123201143
(3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10785977
1-(1-phenylcyclohexyl)octan-1-amine
CID 63417810
2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
CID 117022864

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione?
The IUPAC name of 1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione (CID 130267034) is 1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione.
What is the SMILES notation for 1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione?
The canonical SMILES for 1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione is CCCCCCN1C(=S)CCC1(O)c1ccccc1.
What is the InChIKey of 1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione?
The InChIKey is NBMFJBLIKHJDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-2-3-4-8-13-17-15(19)11-12-16(17,18)14-9-6-5-7-10-14/h5-7,9-10,18H,2-4,8,11-13H2,1H3.
What are the key properties of 1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione?
1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione has a molecular weight of 277.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-hydroxy-5-phenylpyrrolidine-2-thione is sourced from PubChem (CID 130267034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).