S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate

C14H27O6PS2 — CID 10000219

IUPACS-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate
SMILESCCCCC(=O)SC[C@H](COP(=O)(O)OC)SC(=O)CCCC
InChIInChI=1S/C14H27O6PS2/c1-4-6-8-13(15)22-11-12(10-20-21(17,18)19-3)23-14(16)9-7-5-2/h12H,4-11H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeySMKPZZYHPPCXNY-LBPRGKRZSA-N
MW386.47 g/mol
LogP4.02
Rot. Bonds13

About S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate

S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate (PubChem CID 10000219) has the molecular formula C14H27O6PS2 and a molecular weight of 386.47 g/mol. Its IUPAC name is S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate.

Molecular Properties

Compound NameS-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate
PubChem CID10000219
Molecular FormulaC14H27O6PS2
Molecular Weight386.47 g/mol
Exact Mass386.10
IUPAC NameS-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate
SMILESCCCCC(=O)SC[C@H](COP(=O)(O)OC)SC(=O)CCCC
InChIInChI=1S/C14H27O6PS2/c1-4-6-8-13(15)22-11-12(10-20-21(17,18)19-3)23-14(16)9-7-5-2/h12H,4-11H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeySMKPZZYHPPCXNY-LBPRGKRZSA-N
XLogP4.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
CID 135746104
S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
CID 135773561
sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate
CID 172873656
S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate
CID 10316045
[1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] hexacosanoate
CID 138264912
[1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 138293233
[1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate
CID 138206831
S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate
CID 10451661
methyl 2-oxoheptyl hydrogen phosphate
CID 88779636
S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] benzenecarbothioate
CID 10000463
S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate
CID 10475655
methyl octyl hydrogen phosphate
CID 13032455

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate?
The IUPAC name of S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate (CID 10000219) is S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate.
What is the SMILES notation for S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate?
The canonical SMILES for S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate is CCCCC(=O)SC[C@H](COP(=O)(O)OC)SC(=O)CCCC.
What is the InChIKey of S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate?
The InChIKey is SMKPZZYHPPCXNY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27O6PS2/c1-4-6-8-13(15)22-11-12(10-20-21(17,18)19-3)23-14(16)9-7-5-2/h12H,4-11H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate?
S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate has a molecular weight of 386.47 g/mol, XLogP of 4.02, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate is sourced from PubChem (CID 10000219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).