2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol

C14H30O3S4 — CID 58596260

IUPAC2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol
SMILESCCCSCC(CSCCO)(CSCCO)CSCCO
InChIInChI=1S/C14H30O3S4/c1-2-6-18-10-14(11-19-7-3-15,12-20-8-4-16)13-21-9-5-17/h15-17H,2-13H2,1H3
InChIKeyOHECPRVWARSBGE-UHFFFAOYSA-N
MW374.66 g/mol
LogP2.29
Rot. Bonds16

About 2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol

2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol (PubChem CID 58596260) has the molecular formula C14H30O3S4 and a molecular weight of 374.66 g/mol. Its IUPAC name is 2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol.

Molecular Properties

Compound Name2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol
PubChem CID58596260
Molecular FormulaC14H30O3S4
Molecular Weight374.66 g/mol
Exact Mass374.11
IUPAC Name2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol
SMILESCCCSCC(CSCCO)(CSCCO)CSCCO
InChIInChI=1S/C14H30O3S4/c1-2-6-18-10-14(11-19-7-3-15,12-20-8-4-16)13-21-9-5-17/h15-17H,2-13H2,1H3
InChIKeyOHECPRVWARSBGE-UHFFFAOYSA-N
XLogP2.29
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol?
The IUPAC name of 2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol (CID 58596260) is 2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol.
What is the SMILES notation for 2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol?
The canonical SMILES for 2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol is CCCSCC(CSCCO)(CSCCO)CSCCO.
What is the InChIKey of 2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol?
The InChIKey is OHECPRVWARSBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3S4/c1-2-6-18-10-14(11-19-7-3-15,12-20-8-4-16)13-21-9-5-17/h15-17H,2-13H2,1H3.
What are the key properties of 2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol?
2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol has a molecular weight of 374.66 g/mol, XLogP of 2.29, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol is sourced from PubChem (CID 58596260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).