S-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate

C21H42O3S — CID 88614937

IUPACS-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate
SMILESCCCCCCCCCOC(C)[C@H](O)C(=O)SCC(CC)CCCC
InChIInChI=1S/C21H42O3S/c1-5-8-10-11-12-13-14-16-24-18(4)20(22)21(23)25-17-19(7-3)15-9-6-2/h18-20,22H,5-17H2,1-4H3/t18?,19?,20-/m0/s1
InChIKeyZWWWGGJZNFTAFV-MHJFOBGBSA-N
MW374.63 g/mol
LogP5.98
Rot. Bonds17

About S-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate

S-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate (PubChem CID 88614937) has the molecular formula C21H42O3S and a molecular weight of 374.63 g/mol. Its IUPAC name is S-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate.

Molecular Properties

Compound NameS-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate
PubChem CID88614937
Molecular FormulaC21H42O3S
Molecular Weight374.63 g/mol
Exact Mass374.29
IUPAC NameS-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate
SMILESCCCCCCCCCOC(C)[C@H](O)C(=O)SCC(CC)CCCC
InChIInChI=1S/C21H42O3S/c1-5-8-10-11-12-13-14-16-24-18(4)20(22)21(23)25-17-19(7-3)15-9-6-2/h18-20,22H,5-17H2,1-4H3/t18?,19?,20-/m0/s1
InChIKeyZWWWGGJZNFTAFV-MHJFOBGBSA-N
XLogP5.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.63
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-3-octadecoxybutanoate
CID 175428260
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
2-(2-ethylhexoxy)-1-octoxypropan-1-ol
CID 87255804
S-(2-ethylhexyl) 2-hydroxyethanethioate
CID 57180987
2-dodecoxy-4-hydroxyoctan-3-one
CID 88941366
2-ethylhexyl pentadecyl carbonate
CID 91693131
[2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate
CID 139673411
1-heptacontoxyethanol
CID 169098461
(2R,3S)-3-hexadecoxybutane-1,2-diol
CID 14233165
antimony(3+);tris(2-(2-ethylhexylsulfanyl)-2-hydroxyacetate)
CID 173393888
2-octoxypentan-3-amine
CID 43127877
2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile
CID 123201122

Frequently Asked Questions

What is the IUPAC name of S-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate?
The IUPAC name of S-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate (CID 88614937) is S-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate.
What is the SMILES notation for S-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate?
The canonical SMILES for S-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate is CCCCCCCCCOC(C)[C@H](O)C(=O)SCC(CC)CCCC.
What is the InChIKey of S-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate?
The InChIKey is ZWWWGGJZNFTAFV-MHJFOBGBSA-N. The full InChI is InChI=1S/C21H42O3S/c1-5-8-10-11-12-13-14-16-24-18(4)20(22)21(23)25-17-19(7-3)15-9-6-2/h18-20,22H,5-17H2,1-4H3/t18?,19?,20-/m0/s1.
What are the key properties of S-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate?
S-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate has a molecular weight of 374.63 g/mol, XLogP of 5.98, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-ethylhexyl) (2S)-2-hydroxy-3-nonoxybutanethioate is sourced from PubChem (CID 88614937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).