(3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one

C22H34O3S — CID 56998700

IUPAC(3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one
SMILESCCCCCCCCCCC[C@@H](O)C[C@@H]1OC(=O)[C@H]1Sc1ccccc1
InChIInChI=1S/C22H34O3S/c1-2-3-4-5-6-7-8-9-11-14-18(23)17-20-21(22(24)25-20)26-19-15-12-10-13-16-19/h10,12-13,15-16,18,20-21,23H,2-9,11,14,17H2,1H3/t18-,20+,21+/m1/s1
InChIKeyAFHFHIUFTBKPDR-GIVPXCGWSA-N
MW378.58 g/mol
LogP5.74
Rot. Bonds14

About (3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one

(3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one (PubChem CID 56998700) has the molecular formula C22H34O3S and a molecular weight of 378.58 g/mol. Its IUPAC name is (3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one
PubChem CID56998700
Molecular FormulaC22H34O3S
Molecular Weight378.58 g/mol
Exact Mass378.22
IUPAC Name(3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one
SMILESCCCCCCCCCCC[C@@H](O)C[C@@H]1OC(=O)[C@H]1Sc1ccccc1
InChIInChI=1S/C22H34O3S/c1-2-3-4-5-6-7-8-9-11-14-18(23)17-20-21(22(24)25-20)26-19-15-12-10-13-16-19/h10,12-13,15-16,18,20-21,23H,2-9,11,14,17H2,1H3/t18-,20+,21+/m1/s1
InChIKeyAFHFHIUFTBKPDR-GIVPXCGWSA-N
XLogP5.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 14852567
1-phenylsulfanylundecan-2-ol
CID 65142065
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
(3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 173349382
(3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one
CID 154140005
(3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate
CID 159387625
1,1-diphenyltetradecan-3-ol
CID 102298194
(2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one
CID 11792893
2-phenylsulfanyltetradecanoic acid
CID 15555175
benzyl-diethyl-(2-hydroxytetradecyl)azanium
CID 71328977
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
2-deuteriooctan-2-ylsulfanylbenzene
CID 45049198

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one?
The IUPAC name of (3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one (CID 56998700) is (3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one.
What is the SMILES notation for (3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one?
The canonical SMILES for (3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one is CCCCCCCCCCC[C@@H](O)C[C@@H]1OC(=O)[C@H]1Sc1ccccc1.
What is the InChIKey of (3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one?
The InChIKey is AFHFHIUFTBKPDR-GIVPXCGWSA-N. The full InChI is InChI=1S/C22H34O3S/c1-2-3-4-5-6-7-8-9-11-14-18(23)17-20-21(22(24)25-20)26-19-15-12-10-13-16-19/h10,12-13,15-16,18,20-21,23H,2-9,11,14,17H2,1H3/t18-,20+,21+/m1/s1.
What are the key properties of (3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one?
(3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one has a molecular weight of 378.58 g/mol, XLogP of 5.74, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one is sourced from PubChem (CID 56998700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).