S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate

C17H27O6PS — CID 10000463

IUPACS-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate
SMILESCCCCCCOC[C@H](COP(=O)(O)OC)SC(=O)c1ccccc1
InChIInChI=1S/C17H27O6PS/c1-3-4-5-9-12-22-13-16(14-23-24(19,20)21-2)25-17(18)15-10-7-6-8-11-15/h6-8,10-11,16H,3-5,9,12-14H2,1-2H3,(H,19,20)/t16-/m1/s1
InChIKeyRLUYSTOIWIWGFI-MRXNPFEDSA-N
MW390.44 g/mol
LogP4.29
Rot. Bonds13

About S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate

S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate (PubChem CID 10000463) has the molecular formula C17H27O6PS and a molecular weight of 390.44 g/mol. Its IUPAC name is S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate
PubChem CID10000463
Molecular FormulaC17H27O6PS
Molecular Weight390.44 g/mol
Exact Mass390.13
IUPAC NameS-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate
SMILESCCCCCCOC[C@H](COP(=O)(O)OC)SC(=O)c1ccccc1
InChIInChI=1S/C17H27O6PS/c1-3-4-5-9-12-22-13-16(14-23-24(19,20)21-2)25-17(18)15-10-7-6-8-11-15/h6-8,10-11,16H,3-5,9,12-14H2,1-2H3,(H,19,20)/t16-/m1/s1
InChIKeyRLUYSTOIWIWGFI-MRXNPFEDSA-N
XLogP4.29
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate
CID 10451661
[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate
CID 67862267
2-heptadecoxyethyl methyl hydrogen phosphate
CID 175908043
2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium
CID 147056272
4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 101266594
methyl octyl hydrogen phosphate
CID 13032455
methyl pentadecyl hydrogen phosphate
CID 175295583
S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate
CID 54671682
benzoic acid;1-pentoxypentane
CID 70815519
benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557
[1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate
CID 19799058
azane;methyl octyl hydrogen phosphate
CID 175087561

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate?
The IUPAC name of S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate (CID 10000463) is S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate.
What is the SMILES notation for S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate?
The canonical SMILES for S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate is CCCCCCOC[C@H](COP(=O)(O)OC)SC(=O)c1ccccc1.
What is the InChIKey of S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate?
The InChIKey is RLUYSTOIWIWGFI-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H27O6PS/c1-3-4-5-9-12-22-13-16(14-23-24(19,20)21-2)25-17(18)15-10-7-6-8-11-15/h6-8,10-11,16H,3-5,9,12-14H2,1-2H3,(H,19,20)/t16-/m1/s1.
What are the key properties of S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate?
S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate has a molecular weight of 390.44 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate is sourced from PubChem (CID 10000463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).