tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate

C15H30O5S3 — CID 19936234

IUPACtert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate
SMILESCC(C)(C)OC(=O)C(CSCCO)(CSCCO)CSCCO
InChIInChI=1S/C15H30O5S3/c1-14(2,3)20-13(19)15(10-21-7-4-16,11-22-8-5-17)12-23-9-6-18/h16-18H,4-12H2,1-3H3
InChIKeyINEAXBQTQCCQMN-UHFFFAOYSA-N
MW386.60 g/mol
LogP1.49
Rot. Bonds13

About tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate

tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate (PubChem CID 19936234) has the molecular formula C15H30O5S3 and a molecular weight of 386.60 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate
PubChem CID19936234
Molecular FormulaC15H30O5S3
Molecular Weight386.60 g/mol
Exact Mass386.13
IUPAC Nametert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate
SMILESCC(C)(C)OC(=O)C(CSCCO)(CSCCO)CSCCO
InChIInChI=1S/C15H30O5S3/c1-14(2,3)20-13(19)15(10-21-7-4-16,11-22-8-5-17)12-23-9-6-18/h16-18H,4-12H2,1-3H3
InChIKeyINEAXBQTQCCQMN-UHFFFAOYSA-N
XLogP1.49
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.60
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate?
The IUPAC name of tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate (CID 19936234) is tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate.
What is the SMILES notation for tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate?
The canonical SMILES for tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate is CC(C)(C)OC(=O)C(CSCCO)(CSCCO)CSCCO.
What is the InChIKey of tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate?
The InChIKey is INEAXBQTQCCQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O5S3/c1-14(2,3)20-13(19)15(10-21-7-4-16,11-22-8-5-17)12-23-9-6-18/h16-18H,4-12H2,1-3H3.
What are the key properties of tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate?
tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate has a molecular weight of 386.60 g/mol, XLogP of 1.49, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-bis(2-hydroxyethylsulfanylmethyl)propanoate is sourced from PubChem (CID 19936234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).