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

C18H29ClO2S — CID 21423803

IUPAC1-[(4-chlorophenyl)methoxy]-3-octylsulfanylpropan-2-ol
SMILESCCCCCCCCSCC(O)COCc1ccc(Cl)cc1
InChIInChI=1S/C18H29ClO2S/c1-2-3-4-5-6-7-12-22-15-18(20)14-21-13-16-8-10-17(19)11-9-16/h8-11,18,20H,2-7,12-15H2,1H3
InChIKeyQSVZDSIQVUYLGW-UHFFFAOYSA-N
MW344.95 g/mol
LogP5.31
Rot. Bonds13

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

1-[(4-chlorophenyl)methoxy]-3-octylsulfanylpropan-2-ol (PubChem CID 21423803) has the molecular formula C18H29ClO2S and a molecular weight of 344.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methoxy]-3-octylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methoxy]-3-octylsulfanylpropan-2-ol
PubChem CID21423803
Molecular FormulaC18H29ClO2S
Molecular Weight344.95 g/mol
Exact Mass344.16
IUPAC Name1-[(4-chlorophenyl)methoxy]-3-octylsulfanylpropan-2-ol
SMILESCCCCCCCCSCC(O)COCc1ccc(Cl)cc1
InChIInChI=1S/C18H29ClO2S/c1-2-3-4-5-6-7-12-22-15-18(20)14-21-13-16-8-10-17(19)11-9-16/h8-11,18,20H,2-7,12-15H2,1H3
InChIKeyQSVZDSIQVUYLGW-UHFFFAOYSA-N
XLogP5.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.95
LogP ≤ 55.31
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-octylsulfanylpropan-2-ol?
The IUPAC name of 1-[(4-chlorophenyl)methoxy]-3-octylsulfanylpropan-2-ol (CID 21423803) is 1-[(4-chlorophenyl)methoxy]-3-octylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)methoxy]-3-octylsulfanylpropan-2-ol?
The canonical SMILES for 1-[(4-chlorophenyl)methoxy]-3-octylsulfanylpropan-2-ol is CCCCCCCCSCC(O)COCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methoxy]-3-octylsulfanylpropan-2-ol?
The InChIKey is QSVZDSIQVUYLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClO2S/c1-2-3-4-5-6-7-12-22-15-18(20)14-21-13-16-8-10-17(19)11-9-16/h8-11,18,20H,2-7,12-15H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methoxy]-3-octylsulfanylpropan-2-ol?
1-[(4-chlorophenyl)methoxy]-3-octylsulfanylpropan-2-ol has a molecular weight of 344.95 g/mol, XLogP of 5.31, 13 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-octylsulfanylpropan-2-ol is sourced from PubChem (CID 21423803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).