1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol

C13H28O2S4 — CID 23405219

IUPAC1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol
SMILESCC(O)CSCCSCCCSCCSCC(C)O
InChIInChI=1S/C13H28O2S4/c1-12(14)10-18-8-6-16-4-3-5-17-7-9-19-11-13(2)15/h12-15H,3-11H2,1-2H3
InChIKeyOKEMUDIQKBCVNO-UHFFFAOYSA-N
MW344.63 g/mol
LogP3.07
Rot. Bonds14

About 1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol

1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol (PubChem CID 23405219) has the molecular formula C13H28O2S4 and a molecular weight of 344.63 g/mol. Its IUPAC name is 1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol
PubChem CID23405219
Molecular FormulaC13H28O2S4
Molecular Weight344.63 g/mol
Exact Mass344.10
IUPAC Name1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol
SMILESCC(O)CSCCSCCCSCCSCC(C)O
InChIInChI=1S/C13H28O2S4/c1-12(14)10-18-8-6-16-4-3-5-17-7-9-19-11-13(2)15/h12-15H,3-11H2,1-2H3
InChIKeyOKEMUDIQKBCVNO-UHFFFAOYSA-N
XLogP3.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.63
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol?
The IUPAC name of 1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol (CID 23405219) is 1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol.
What is the SMILES notation for 1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol?
The canonical SMILES for 1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol is CC(O)CSCCSCCCSCCSCC(C)O.
What is the InChIKey of 1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol?
The InChIKey is OKEMUDIQKBCVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2S4/c1-12(14)10-18-8-6-16-4-3-5-17-7-9-19-11-13(2)15/h12-15H,3-11H2,1-2H3.
What are the key properties of 1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol?
1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol has a molecular weight of 344.63 g/mol, XLogP of 3.07, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol is sourced from PubChem (CID 23405219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).