1-methoxy-1-phenylsulfanyloctan-2-ol

C15H24O2S — CID 12572021

IUPAC1-methoxy-1-phenylsulfanyloctan-2-ol
SMILESCCCCCCC(O)C(OC)Sc1ccccc1
InChIInChI=1S/C15H24O2S/c1-3-4-5-9-12-14(16)15(17-2)18-13-10-7-6-8-11-13/h6-8,10-11,14-16H,3-5,9,12H2,1-2H3
InChIKeyYNXYANLBUPDCTM-UHFFFAOYSA-N
MW268.42 g/mol
LogP4.08
Rot. Bonds9

About 1-methoxy-1-phenylsulfanyloctan-2-ol

1-methoxy-1-phenylsulfanyloctan-2-ol (PubChem CID 12572021) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 1-methoxy-1-phenylsulfanyloctan-2-ol.

Molecular Properties

Compound Name1-methoxy-1-phenylsulfanyloctan-2-ol
PubChem CID12572021
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name1-methoxy-1-phenylsulfanyloctan-2-ol
SMILESCCCCCCC(O)C(OC)Sc1ccccc1
InChIInChI=1S/C15H24O2S/c1-3-4-5-9-12-14(16)15(17-2)18-13-10-7-6-8-11-13/h6-8,10-11,14-16H,3-5,9,12H2,1-2H3
InChIKeyYNXYANLBUPDCTM-UHFFFAOYSA-N
XLogP4.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

3-(Phenylthio)-1,2-propanediol
CID 21231
phenyl thio-beta-D-galactopyranoside
CID 2802071
2-(Phenylsulfanyl)cyclohexanol
CID 278135
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889
Phenyl beta-D-thiogalactopyranoside
CID 314404
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)oxolane-3,4-diol
CID 46875436
(3S,4S,2R,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479977
(2S,3S,4S,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479994
5-Phenylsulfanylpentan-1-ol
CID 346015
2-Butanol, 1-(phenylthio)-
CID 580222
4-(Phenylsulfanyl)-2-butanol
CID 11019506

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-phenylsulfanyloctan-2-ol?
The IUPAC name of 1-methoxy-1-phenylsulfanyloctan-2-ol (CID 12572021) is 1-methoxy-1-phenylsulfanyloctan-2-ol.
What is the SMILES notation for 1-methoxy-1-phenylsulfanyloctan-2-ol?
The canonical SMILES for 1-methoxy-1-phenylsulfanyloctan-2-ol is CCCCCCC(O)C(OC)Sc1ccccc1.
What is the InChIKey of 1-methoxy-1-phenylsulfanyloctan-2-ol?
The InChIKey is YNXYANLBUPDCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-3-4-5-9-12-14(16)15(17-2)18-13-10-7-6-8-11-13/h6-8,10-11,14-16H,3-5,9,12H2,1-2H3.
What are the key properties of 1-methoxy-1-phenylsulfanyloctan-2-ol?
1-methoxy-1-phenylsulfanyloctan-2-ol has a molecular weight of 268.42 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-phenylsulfanyloctan-2-ol is sourced from PubChem (CID 12572021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).