1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol

C21H30O3S — CID 6636403

IUPAC1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol
SMILESCCCCOC(OCCCC)C(O)CSc1ccc2ccccc2c1
InChIInChI=1S/C21H30O3S/c1-3-5-13-23-21(24-14-6-4-2)20(22)16-25-19-12-11-17-9-7-8-10-18(17)15-19/h7-12,15,20-22H,3-6,13-14,16H2,1-2H3
InChIKeyJGPWZMAMTWHBPZ-UHFFFAOYSA-N
MW362.53 g/mol
LogP5.25
Rot. Bonds12

About 1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol

1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol (PubChem CID 6636403) has the molecular formula C21H30O3S and a molecular weight of 362.53 g/mol. Its IUPAC name is 1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol
PubChem CID6636403
Molecular FormulaC21H30O3S
Molecular Weight362.53 g/mol
Exact Mass362.19
IUPAC Name1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol
SMILESCCCCOC(OCCCC)C(O)CSc1ccc2ccccc2c1
InChIInChI=1S/C21H30O3S/c1-3-5-13-23-21(24-14-6-4-2)20(22)16-25-19-12-11-17-9-7-8-10-18(17)15-19/h7-12,15,20-22H,3-6,13-14,16H2,1-2H3
InChIKeyJGPWZMAMTWHBPZ-UHFFFAOYSA-N
XLogP5.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol (CID 6636403) is 1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol is CCCCOC(OCCCC)C(O)CSc1ccc2ccccc2c1.
What is the InChIKey of 1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol?
The InChIKey is JGPWZMAMTWHBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3S/c1-3-5-13-23-21(24-14-6-4-2)20(22)16-25-19-12-11-17-9-7-8-10-18(17)15-19/h7-12,15,20-22H,3-6,13-14,16H2,1-2H3.
What are the key properties of 1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol?
1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol has a molecular weight of 362.53 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 6636403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).