2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol

C15H32O4S2 — CID 90140944

IUPAC2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol
SMILESCCCCOCC(CO)(COCCCS)COCCCS
InChIInChI=1S/C15H32O4S2/c1-2-3-6-17-12-15(11-16,13-18-7-4-9-20)14-19-8-5-10-21/h16,20-21H,2-14H2,1H3
InChIKeyROWKMFJXMHVXDR-UHFFFAOYSA-N
MW340.55 g/mol
LogP2.45
Rot. Bonds16

About 2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol

2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol (PubChem CID 90140944) has the molecular formula C15H32O4S2 and a molecular weight of 340.55 g/mol. Its IUPAC name is 2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol.

Molecular Properties

Compound Name2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol
PubChem CID90140944
Molecular FormulaC15H32O4S2
Molecular Weight340.55 g/mol
Exact Mass340.17
IUPAC Name2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol
SMILESCCCCOCC(CO)(COCCCS)COCCCS
InChIInChI=1S/C15H32O4S2/c1-2-3-6-17-12-15(11-16,13-18-7-4-9-20)14-19-8-5-10-21/h16,20-21H,2-14H2,1H3
InChIKeyROWKMFJXMHVXDR-UHFFFAOYSA-N
XLogP2.45
TPSA47.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.55
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol?
The IUPAC name of 2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol (CID 90140944) is 2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol.
What is the SMILES notation for 2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol?
The canonical SMILES for 2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol is CCCCOCC(CO)(COCCCS)COCCCS.
What is the InChIKey of 2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol?
The InChIKey is ROWKMFJXMHVXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O4S2/c1-2-3-6-17-12-15(11-16,13-18-7-4-9-20)14-19-8-5-10-21/h16,20-21H,2-14H2,1H3.
What are the key properties of 2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol?
2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol has a molecular weight of 340.55 g/mol, XLogP of 2.45, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol is sourced from PubChem (CID 90140944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).