S-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate

C7H14O3S2 — CID 155007510

IUPACS-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate
SMILESCOC(CSC=O)CSCCO
InChIInChI=1S/C7H14O3S2/c1-10-7(5-12-6-9)4-11-3-2-8/h6-8H,2-5H2,1H3
InChIKeyCQBSBRSEHLRWSE-UHFFFAOYSA-N
MW210.32 g/mol
LogP0.65
Rot. Bonds8

About S-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate

S-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate (PubChem CID 155007510) has the molecular formula C7H14O3S2 and a molecular weight of 210.32 g/mol. Its IUPAC name is S-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate.

Molecular Properties

Compound NameS-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate
PubChem CID155007510
Molecular FormulaC7H14O3S2
Molecular Weight210.32 g/mol
Exact Mass210.04
IUPAC NameS-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate
SMILESCOC(CSC=O)CSCCO
InChIInChI=1S/C7H14O3S2/c1-10-7(5-12-6-9)4-11-3-2-8/h6-8H,2-5H2,1H3
InChIKeyCQBSBRSEHLRWSE-UHFFFAOYSA-N
XLogP0.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-(2-methoxypropyl) methanethioate
CID 88911488
methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate
CID 12858851
2-[(2R)-2-(2-hydroxyethylsulfanyl)propyl]sulfanylethanol
CID 40543861
2-methoxy-3-octadec-9-enylsulfanylpropan-1-ol
CID 54426160
(2S)-1-(2-hydroxyethylsulfanyl)butan-2-ol
CID 130572118
1-(2-hydroxyethylsulfanyl)butane-2,3-diol
CID 23362546
2-[2,3,4-tris(2-hydroxyethylsulfanyl)butylsulfanyl]ethanol
CID 54291740
2-(3-methoxy-3-methylbutyl)sulfanylethanol
CID 102975050
3-(2-hydroxyethylsulfanyl)-2-[1-hydroxy-3-(2-hydroxyethylsulfanyl)propan-2-yl]sulfanylpropan-1-ol
CID 23072601
2-(3-fluorobutylsulfanyl)ethanol
CID 130735395
2-(2-methylsulfanylethylsulfanyl)ethanol
CID 15150064
2-[3-(2-methoxyethylamino)propylsulfanyl]ethanol
CID 64612517

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate?
The IUPAC name of S-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate (CID 155007510) is S-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate.
What is the SMILES notation for S-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate?
The canonical SMILES for S-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate is COC(CSC=O)CSCCO.
What is the InChIKey of S-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate?
The InChIKey is CQBSBRSEHLRWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S2/c1-10-7(5-12-6-9)4-11-3-2-8/h6-8H,2-5H2,1H3.
What are the key properties of S-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate?
S-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate has a molecular weight of 210.32 g/mol, XLogP of 0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-hydroxyethylsulfanyl)-2-methoxypropyl] methanethioate is sourced from PubChem (CID 155007510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).