2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate

C17H33O8S- — CID 23332091

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate
SMILESCCCCCCOC(=O)C(C)SC(C)C(=O)[O-].OCC(CO)(CO)CO
InChIInChI=1S/C12H22O4S.C5H12O4/c1-4-5-6-7-8-16-12(15)10(3)17-9(2)11(13)14;6-1-5(2-7,3-8)4-9/h9-10H,4-8H2,1-3H3,(H,13,14);6-9H,1-4H2/p-1
InChIKeyHMWXJZFCKOGJLY-UHFFFAOYSA-M
MW397.51 g/mol
LogP-0.69
Rot. Bonds13

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate

2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate (PubChem CID 23332091) has the molecular formula C17H33O8S- and a molecular weight of 397.51 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate
PubChem CID23332091
Molecular FormulaC17H33O8S-
Molecular Weight397.51 g/mol
Exact Mass397.19
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate
SMILESCCCCCCOC(=O)C(C)SC(C)C(=O)[O-].OCC(CO)(CO)CO
InChIInChI=1S/C12H22O4S.C5H12O4/c1-4-5-6-7-8-16-12(15)10(3)17-9(2)11(13)14;6-1-5(2-7,3-8)4-9/h9-10H,4-8H2,1-3H3,(H,13,14);6-9H,1-4H2/p-1
InChIKeyHMWXJZFCKOGJLY-UHFFFAOYSA-M
XLogP-0.69
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate
CID 14454729
sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride
CID 173301943
2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate
CID 158250624
2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+)
CID 21117141
sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate
CID 23679091
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate
CID 134207786
2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate
CID 157244927
dodecyl 2-methyltetradecanoate
CID 88541423
hexyl 2-methyldodecanoate
CID 174392697

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate (CID 23332091) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate is CCCCCCOC(=O)C(C)SC(C)C(=O)[O-].OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate?
The InChIKey is HMWXJZFCKOGJLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22O4S.C5H12O4/c1-4-5-6-7-8-16-12(15)10(3)17-9(2)11(13)14;6-1-5(2-7,3-8)4-9/h9-10H,4-8H2,1-3H3,(H,13,14);6-9H,1-4H2/p-1.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate?
2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate has a molecular weight of 397.51 g/mol, XLogP of -0.69, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate is sourced from PubChem (CID 23332091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).