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

C15H29O6PS — CID 10451661

IUPACS-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate
SMILESCC/C=C/C(=O)SC(COCCCCCC)COP(=O)(O)OC
InChIInChI=1S/C15H29O6PS/c1-4-6-8-9-11-20-12-14(13-21-22(17,18)19-3)23-15(16)10-7-5-2/h7,10,14H,4-6,8-9,11-13H2,1-3H3,(H,17,18)/b10-7+
InChIKeyRDRORTLBEYBBJL-JXMROGBWSA-N
MW368.43 g/mol
LogP3.94
Rot. Bonds14

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

S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate (PubChem CID 10451661) has the molecular formula C15H29O6PS and a molecular weight of 368.43 g/mol. Its IUPAC name is S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate.

Molecular Properties

Compound NameS-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate
PubChem CID10451661
Molecular FormulaC15H29O6PS
Molecular Weight368.43 g/mol
Exact Mass368.14
IUPAC NameS-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate
SMILESCC/C=C/C(=O)SC(COCCCCCC)COP(=O)(O)OC
InChIInChI=1S/C15H29O6PS/c1-4-6-8-9-11-20-12-14(13-21-22(17,18)19-3)23-15(16)10-7-5-2/h7,10,14H,4-6,8-9,11-13H2,1-3H3,(H,17,18)/b10-7+
InChIKeyRDRORTLBEYBBJL-JXMROGBWSA-N
XLogP3.94
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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] benzenecarbothioate
CID 10000463
2-heptadecoxyethyl methyl hydrogen phosphate
CID 175908043
2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium
CID 147056272
methyl octyl hydrogen phosphate
CID 13032455
methyl pentadecyl hydrogen phosphate
CID 175295583
azane;methyl octyl hydrogen phosphate
CID 175087561
methyl octadec-9-enyl hydrogen phosphate
CID 90872406
2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 10097395
S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate
CID 10000219
[(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate
CID 168874415
S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate
CID 10475655
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate?
The IUPAC name of S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate (CID 10451661) is S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate.
What is the SMILES notation for S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate?
The canonical SMILES for S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate is CC/C=C/C(=O)SC(COCCCCCC)COP(=O)(O)OC.
What is the InChIKey of S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate?
The InChIKey is RDRORTLBEYBBJL-JXMROGBWSA-N. The full InChI is InChI=1S/C15H29O6PS/c1-4-6-8-9-11-20-12-14(13-21-22(17,18)19-3)23-15(16)10-7-5-2/h7,10,14H,4-6,8-9,11-13H2,1-3H3,(H,17,18)/b10-7+.
What are the key properties of S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate?
S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate has a molecular weight of 368.43 g/mol, XLogP of 3.94, 14 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] (E)-pent-2-enethioate is sourced from PubChem (CID 10451661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).