S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate

C17H32O5S — CID 44588455

IUPACS-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate
SMILESCCCCCCCCCCCC(=O)S[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H32O5S/c1-2-3-4-5-6-7-8-9-10-11-14(19)23-17-16(21)15(20)13(18)12-22-17/h13,15-18,20-21H,2-12H2,1H3/t13-,15+,16-,17+/m1/s1
InChIKeyGIDZMWXCASNFRP-XBVQOTNRSA-N
MW348.51 g/mol
LogP2.61
Rot. Bonds11

About S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate

S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate (PubChem CID 44588455) has the molecular formula C17H32O5S and a molecular weight of 348.51 g/mol. Its IUPAC name is S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate.

Molecular Properties

Compound NameS-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate
PubChem CID44588455
Molecular FormulaC17H32O5S
Molecular Weight348.51 g/mol
Exact Mass348.20
IUPAC NameS-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate
SMILESCCCCCCCCCCCC(=O)S[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H32O5S/c1-2-3-4-5-6-7-8-9-10-11-14(19)23-17-16(21)15(20)13(18)12-22-17/h13,15-18,20-21H,2-12H2,1H3/t13-,15+,16-,17+/m1/s1
InChIKeyGIDZMWXCASNFRP-XBVQOTNRSA-N
XLogP2.61
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate?
The IUPAC name of S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate (CID 44588455) is S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate.
What is the SMILES notation for S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate?
The canonical SMILES for S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate is CCCCCCCCCCCC(=O)S[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate?
The InChIKey is GIDZMWXCASNFRP-XBVQOTNRSA-N. The full InChI is InChI=1S/C17H32O5S/c1-2-3-4-5-6-7-8-9-10-11-14(19)23-17-16(21)15(20)13(18)12-22-17/h13,15-18,20-21H,2-12H2,1H3/t13-,15+,16-,17+/m1/s1.
What are the key properties of S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate?
S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate has a molecular weight of 348.51 g/mol, XLogP of 2.61, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate is sourced from PubChem (CID 44588455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).