S-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate

C18H30O5S3 — CID 88725846

IUPACS-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate
SMILESCCCCCCCO[C@H]1OC[C@@H](SC(C)=O)[C@H](SC(C)=O)[C@@H]1SC(C)=O
InChIInChI=1S/C18H30O5S3/c1-5-6-7-8-9-10-22-18-17(26-14(4)21)16(25-13(3)20)15(11-23-18)24-12(2)19/h15-18H,5-11H2,1-4H3/t15-,16+,17+,18+/m1/s1
InChIKeyFDZVANLQCJKDEU-OWSLCNJRSA-N
MW422.63 g/mol
LogP4.27
Rot. Bonds10

About S-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate

S-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate (PubChem CID 88725846) has the molecular formula C18H30O5S3 and a molecular weight of 422.63 g/mol. Its IUPAC name is S-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate
PubChem CID88725846
Molecular FormulaC18H30O5S3
Molecular Weight422.63 g/mol
Exact Mass422.13
IUPAC NameS-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate
SMILESCCCCCCCO[C@H]1OC[C@@H](SC(C)=O)[C@H](SC(C)=O)[C@@H]1SC(C)=O
InChIInChI=1S/C18H30O5S3/c1-5-6-7-8-9-10-22-18-17(26-14(4)21)16(25-13(3)20)15(11-23-18)24-12(2)19/h15-18H,5-11H2,1-4H3/t15-,16+,17+,18+/m1/s1
InChIKeyFDZVANLQCJKDEU-OWSLCNJRSA-N
XLogP4.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.63
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate?
The IUPAC name of S-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate (CID 88725846) is S-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate.
What is the SMILES notation for S-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate?
The canonical SMILES for S-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate is CCCCCCCO[C@H]1OC[C@@H](SC(C)=O)[C@H](SC(C)=O)[C@@H]1SC(C)=O.
What is the InChIKey of S-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate?
The InChIKey is FDZVANLQCJKDEU-OWSLCNJRSA-N. The full InChI is InChI=1S/C18H30O5S3/c1-5-6-7-8-9-10-22-18-17(26-14(4)21)16(25-13(3)20)15(11-23-18)24-12(2)19/h15-18H,5-11H2,1-4H3/t15-,16+,17+,18+/m1/s1.
What are the key properties of S-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate?
S-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate has a molecular weight of 422.63 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate is sourced from PubChem (CID 88725846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).