S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate

C15H30O3S2 — CID 102034172

IUPACS-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCC(CO)(CO)CS
InChIInChI=1S/C15H30O3S2/c1-14(18)20-10-8-6-4-2-3-5-7-9-15(11-16,12-17)13-19/h16-17,19H,2-13H2,1H3
InChIKeyXZOXGGMTCQPPAX-UHFFFAOYSA-N
MW322.54 g/mol
LogP3.29
Rot. Bonds13

About S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate

S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate (PubChem CID 102034172) has the molecular formula C15H30O3S2 and a molecular weight of 322.54 g/mol. Its IUPAC name is S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate.

Molecular Properties

Compound NameS-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate
PubChem CID102034172
Molecular FormulaC15H30O3S2
Molecular Weight322.54 g/mol
Exact Mass322.16
IUPAC NameS-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCC(CO)(CO)CS
InChIInChI=1S/C15H30O3S2/c1-14(18)20-10-8-6-4-2-3-5-7-9-15(11-16,12-17)13-19/h16-17,19H,2-13H2,1H3
InChIKeyXZOXGGMTCQPPAX-UHFFFAOYSA-N
XLogP3.29
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate
CID 167600522
S-heptadecyl ethanethioate
CID 540884
acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol
CID 173449668
S-non-5-ynyl ethanethioate
CID 10375487
S-(12-chloro-12-oxododecyl) ethanethioate
CID 71416924
S-(7-oxoheptyl) ethanethioate
CID 10631482
S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate
CID 167600523
S-(4-methylpentyl) ethanethioate
CID 58676407
S-(10-cyanodecyl) ethanethioate
CID 538176
S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate
CID 167662693
ethyl 11-acetylsulfanylundecanoate
CID 122387380
2,2-di(undecyl)tridecan-1-ol
CID 176610401

Frequently Asked Questions

What is the IUPAC name of S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate?
The IUPAC name of S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate (CID 102034172) is S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate.
What is the SMILES notation for S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate?
The canonical SMILES for S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate is CC(=O)SCCCCCCCCCC(CO)(CO)CS.
What is the InChIKey of S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate?
The InChIKey is XZOXGGMTCQPPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3S2/c1-14(18)20-10-8-6-4-2-3-5-7-9-15(11-16,12-17)13-19/h16-17,19H,2-13H2,1H3.
What are the key properties of S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate?
S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate has a molecular weight of 322.54 g/mol, XLogP of 3.29, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate is sourced from PubChem (CID 102034172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).