1-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol

C19H31ClO2S — CID 21423845

IUPAC1-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol
SMILESCCCCCCCCCSCC(O)COCc1ccc(Cl)cc1
InChIInChI=1S/C19H31ClO2S/c1-2-3-4-5-6-7-8-13-23-16-19(21)15-22-14-17-9-11-18(20)12-10-17/h9-12,19,21H,2-8,13-16H2,1H3
InChIKeyZBLGKUJVBUCNLS-UHFFFAOYSA-N
MW358.98 g/mol
LogP5.70
Rot. Bonds14

About 1-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol

1-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol (PubChem CID 21423845) has the molecular formula C19H31ClO2S and a molecular weight of 358.98 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol
PubChem CID21423845
Molecular FormulaC19H31ClO2S
Molecular Weight358.98 g/mol
Exact Mass358.17
IUPAC Name1-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol
SMILESCCCCCCCCCSCC(O)COCc1ccc(Cl)cc1
InChIInChI=1S/C19H31ClO2S/c1-2-3-4-5-6-7-8-13-23-16-19(21)15-22-14-17-9-11-18(20)12-10-17/h9-12,19,21H,2-8,13-16H2,1H3
InChIKeyZBLGKUJVBUCNLS-UHFFFAOYSA-N
XLogP5.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.98
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol?
The IUPAC name of 1-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol (CID 21423845) is 1-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol?
The canonical SMILES for 1-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol is CCCCCCCCCSCC(O)COCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol?
The InChIKey is ZBLGKUJVBUCNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClO2S/c1-2-3-4-5-6-7-8-13-23-16-19(21)15-22-14-17-9-11-18(20)12-10-17/h9-12,19,21H,2-8,13-16H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol?
1-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol has a molecular weight of 358.98 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methoxy]-3-nonylsulfanylpropan-2-ol is sourced from PubChem (CID 21423845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).