2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid

C17H34O4S — CID 139709408

IUPAC2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid
SMILESCCCCCCCCCCCCOCC(O)CSCC(=O)O
InChIInChI=1S/C17H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-16(18)14-22-15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)
InChIKeyOWUILQYUKXKTOR-UHFFFAOYSA-N
MW334.52 g/mol
LogP4.10
Rot. Bonds17

About 2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid

2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid (PubChem CID 139709408) has the molecular formula C17H34O4S and a molecular weight of 334.52 g/mol. Its IUPAC name is 2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid
PubChem CID139709408
Molecular FormulaC17H34O4S
Molecular Weight334.52 g/mol
Exact Mass334.22
IUPAC Name2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid
SMILESCCCCCCCCCCCCOCC(O)CSCC(=O)O
InChIInChI=1S/C17H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-16(18)14-22-15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)
InChIKeyOWUILQYUKXKTOR-UHFFFAOYSA-N
XLogP4.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate
CID 127038913
S-(23-Hydroxy-12,15,18,21-tetraoxatricosan-1-yl) ethanethioate
CID 16218281
(1-Hydroxy-3-octadecylsulfanylpropan-2-yl) acetate
CID 13394117
methyl (2S)-2-hydroxy-3-[[(4R,12R)-12-methyl-2-oxo-oxacyclododec-4-yl]sulfanyl]propanoate
CID 172458345
S-(29-Hydroxy-12,15,18,21,24,27-hexaoxanonacosan-1-yl) ethanethioate
CID 16218300
Dodecyl 2-hydroxy-4-(methylsulfinyl)butanoate
CID 86689972
3-(3-Oxo-3-tridecoxypropyl)sulfanylpropanoic acid
CID 415121
22-Keto-21-thia-3,6,9-trioxatricosan-1-OL
CID 3522272
1-(4-Fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol
CID 18940168
3-(3-Dodecoxy-3-oxopropyl)sulfanylpropanoic acid
CID 22335783
3-(3-Octadecoxy-3-oxopropyl)sulfanylpropanoic acid
CID 22335784
3-(3-Oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979

Frequently Asked Questions

What is the IUPAC name of 2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid?
The IUPAC name of 2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid (CID 139709408) is 2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid?
The canonical SMILES for 2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid is CCCCCCCCCCCCOCC(O)CSCC(=O)O.
What is the InChIKey of 2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid?
The InChIKey is OWUILQYUKXKTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-16(18)14-22-15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20).
What are the key properties of 2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid?
2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid has a molecular weight of 334.52 g/mol, XLogP of 4.10, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dodecoxy-2-hydroxypropyl)sulfanylacetic acid is sourced from PubChem (CID 139709408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).