[(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate

C16H18O4S — CID 23836229

IUPAC[(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
SMILESO=C(CS)OCCC[C@@H](O)c1ccc(O)c2ccccc12
InChIInChI=1S/C16H18O4S/c17-14(6-3-9-20-16(19)10-21)13-7-8-15(18)12-5-2-1-4-11(12)13/h1-2,4-5,7-8,14,17-18,21H,3,6,9-10H2/t14-/m1/s1
InChIKeyZDSIHAHQFNWLSJ-CQSZACIVSA-N
MW306.38 g/mol
LogP2.83
Rot. Bonds6

About [(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate

[(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate (PubChem CID 23836229) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is [(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
PubChem CID23836229
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name[(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
SMILESO=C(CS)OCCC[C@@H](O)c1ccc(O)c2ccccc12
InChIInChI=1S/C16H18O4S/c17-14(6-3-9-20-16(19)10-21)13-7-8-15(18)12-5-2-1-4-11(12)13/h1-2,4-5,7-8,14,17-18,21H,3,6,9-10H2/t14-/m1/s1
InChIKeyZDSIHAHQFNWLSJ-CQSZACIVSA-N
XLogP2.83
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23749628
[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23749600
[(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23836376
[(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23778546
[(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23836365
[(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23778695
[(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate
CID 23920371
4-[(1S)-1,3-diaminopropyl]naphthalen-1-ol
CID 171228462
2-amino-3-(4-hydroxynaphthalen-1-yl)butanoic acid
CID 168884973
methyl (2S)-2-amino-2-(4-hydroxynaphthalen-1-yl)acetate;hydrochloride
CID 171208922
4-(1-aminopropyl)naphthalen-1-ol
CID 82263143
4-[(1S)-1-aminobutyl]naphthalen-1-ol;hydrochloride
CID 171228471

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate?
The IUPAC name of [(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate (CID 23836229) is [(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate.
What is the SMILES notation for [(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate?
The canonical SMILES for [(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate is O=C(CS)OCCC[C@@H](O)c1ccc(O)c2ccccc12.
What is the InChIKey of [(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate?
The InChIKey is ZDSIHAHQFNWLSJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18O4S/c17-14(6-3-9-20-16(19)10-21)13-7-8-15(18)12-5-2-1-4-11(12)13/h1-2,4-5,7-8,14,17-18,21H,3,6,9-10H2/t14-/m1/s1.
What are the key properties of [(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate?
[(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate has a molecular weight of 306.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate is sourced from PubChem (CID 23836229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).