CID 143944028

C16H21FNOS+ — CID 143944028

IUPAC—
SMILESC[C@@H](N[SH+](=O)C(C)(C)C)c1ccc(F)c2ccccc12
InChIInChI=1S/C16H20FNOS/c1-11(18-20(19)16(2,3)4)12-9-10-15(17)14-8-6-5-7-13(12)14/h5-11H,1-4H3,(H,18,19)/p+1/t11-,20?/m1/s1
InChIKeyRJMPFBQNKVPTAN-UAPALYRASA-O
MW294.41 g/mol
LogP4.04
Rot. Bonds3

About CID 143944028

CID 143944028 (PubChem CID 143944028) has the molecular formula C16H21FNOS+ and a molecular weight of 294.41 g/mol.

Molecular Properties

Compound NameCID 143944028
PubChem CID143944028
Molecular FormulaC16H21FNOS+
Molecular Weight294.41 g/mol
Exact Mass294.13
IUPAC Name—
SMILESC[C@@H](N[SH+](=O)C(C)(C)C)c1ccc(F)c2ccccc12
InChIInChI=1S/C16H20FNOS/c1-11(18-20(19)16(2,3)4)12-9-10-15(17)14-8-6-5-7-13(12)14/h5-11H,1-4H3,(H,18,19)/p+1/t11-,20?/m1/s1
InChIKeyRJMPFBQNKVPTAN-UAPALYRASA-O
XLogP4.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-benzyl-1-(4-fluoronaphthalen-1-yl)ethanamine
CID 141381257
(2S)-2-(4-fluoronaphthalen-1-yl)propanoic acid
CID 86333572
methyl 3-(4-fluoronaphthalen-1-yl)butanoate
CID 171372858
1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene
CID 104521595
2-cyclopropyl-1-(4-fluoronaphthalen-1-yl)propan-1-amine
CID 83155281
2,2-dichloro-1-(4-fluoronaphthalen-1-yl)ethanol
CID 164892255
4-[(1S)-3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenol
CID 143944041
N-[1-(4-fluoronaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 167830300
3-chloro-2-N-[1-(4-fluoronaphthalen-1-yl)ethyl]pyridine-2,5-dicarboxamide
CID 166208107
1-(3-ethylthiophen-2-yl)-1-(4-fluoronaphthalen-1-yl)-N-methylmethanamine
CID 79973815
1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene
CID 79838304
3-(4-fluoronaphthalen-1-yl)-3-methylbutan-1-ol
CID 79838193

Frequently Asked Questions

What is the IUPAC name of CID 143944028?
The IUPAC name of CID 143944028 (CID 143944028) is not available.
What is the SMILES notation for CID 143944028?
The canonical SMILES for CID 143944028 is C[C@@H](N[SH+](=O)C(C)(C)C)c1ccc(F)c2ccccc12.
What is the InChIKey of CID 143944028?
The InChIKey is RJMPFBQNKVPTAN-UAPALYRASA-O. The full InChI is InChI=1S/C16H20FNOS/c1-11(18-20(19)16(2,3)4)12-9-10-15(17)14-8-6-5-7-13(12)14/h5-11H,1-4H3,(H,18,19)/p+1/t11-,20?/m1/s1.
What are the key properties of CID 143944028?
CID 143944028 has a molecular weight of 294.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143944028 is sourced from PubChem (CID 143944028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).