CID 175811595

C16H29LiO5PS2 — CID 175811595

IUPAC—
SMILESCCCCCC(=O)SC[C@@H](CCO[P+](=O)[O-])SC(=O)CCCCC.[Li]
InChIInChI=1S/C16H29O5PS2.Li/c1-3-5-7-9-15(17)23-13-14(11-12-21-22(19)20)24-16(18)10-8-6-4-2;/h14H,3-13H2,1-2H3;/t14-;/m1./s1
InChIKeySNEWFLDJHVBVON-PFEQFJNWSA-N
MW403.45 g/mol
LogP4.08
Rot. Bonds15

About CID 175811595

CID 175811595 (PubChem CID 175811595) has the molecular formula C16H29LiO5PS2 and a molecular weight of 403.45 g/mol.

Molecular Properties

Compound NameCID 175811595
PubChem CID175811595
Molecular FormulaC16H29LiO5PS2
Molecular Weight403.45 g/mol
Exact Mass403.14
IUPAC Name—
SMILESCCCCCC(=O)SC[C@@H](CCO[P+](=O)[O-])SC(=O)CCCCC.[Li]
InChIInChI=1S/C16H29O5PS2.Li/c1-3-5-7-9-15(17)23-13-14(11-12-21-22(19)20)24-16(18)10-8-6-4-2;/h14H,3-13H2,1-2H3;/t14-;/m1./s1
InChIKeySNEWFLDJHVBVON-PFEQFJNWSA-N
XLogP4.08
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
CID 135773561
S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
CID 135746104
2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate
CID 10029440
bis(dodecoxy-oxido-oxophosphanium);iron(2+)
CID 87602903
oxido-oxo-tetracosoxyphosphanium
CID 57352033
sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate
CID 172873656
calcium bis(octoxy-oxido-oxophosphanium)
CID 57351629
calcium bis(butoxy-oxido-oxophosphanium)
CID 161238032
methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate
CID 531529
(3-hexanoyloxy-2-hydroxypropoxy)-oxido-oxophosphanium
CID 153469763
2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium
CID 176659111
S-butyl nonanethioate
CID 10421399

Frequently Asked Questions

What is the IUPAC name of CID 175811595?
The IUPAC name of CID 175811595 (CID 175811595) is not available.
What is the SMILES notation for CID 175811595?
The canonical SMILES for CID 175811595 is CCCCCC(=O)SC[C@@H](CCO[P+](=O)[O-])SC(=O)CCCCC.[Li].
What is the InChIKey of CID 175811595?
The InChIKey is SNEWFLDJHVBVON-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H29O5PS2.Li/c1-3-5-7-9-15(17)23-13-14(11-12-21-22(19)20)24-16(18)10-8-6-4-2;/h14H,3-13H2,1-2H3;/t14-;/m1./s1.
What are the key properties of CID 175811595?
CID 175811595 has a molecular weight of 403.45 g/mol, XLogP of 4.08, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175811595 is sourced from PubChem (CID 175811595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).