1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol

C22H30OS2 — CID 13312351

IUPAC1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol
SMILESCCCCCCC(O)C(Sc1ccc(C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C22H30OS2/c1-4-5-6-7-8-21(23)22(24-19-13-9-17(2)10-14-19)25-20-15-11-18(3)12-16-20/h9-16,21-23H,4-8H2,1-3H3
InChIKeyUPPIZFCWJDONTE-UHFFFAOYSA-N
MW374.62 g/mol
LogP6.85
Rot. Bonds10

About 1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol

1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol (PubChem CID 13312351) has the molecular formula C22H30OS2 and a molecular weight of 374.62 g/mol. Its IUPAC name is 1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol.

Molecular Properties

Compound Name1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol
PubChem CID13312351
Molecular FormulaC22H30OS2
Molecular Weight374.62 g/mol
Exact Mass374.17
IUPAC Name1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol
SMILESCCCCCCC(O)C(Sc1ccc(C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C22H30OS2/c1-4-5-6-7-8-21(23)22(24-19-13-9-17(2)10-14-19)25-20-15-11-18(3)12-16-20/h9-16,21-23H,4-8H2,1-3H3
InChIKeyUPPIZFCWJDONTE-UHFFFAOYSA-N
XLogP6.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.62
LogP ≤ 56.85
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

1-methyl-4-octan-2-ylsulfanylbenzene
CID 14067707
(1R,2S)-1-(4-methylphenyl)nonane-1,2-diol
CID 15778520
(2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol
CID 11232092
octane;octan-2-ol;bis(1,4-xylene)
CID 161441445
(2S)-1-(4-methylphenyl)sulfanylheptan-2-ol
CID 102244246
1-(4-methylphenyl)octan-2-ol
CID 62607878
nonacosane-14,15-diol
CID 91509633
1-(1-bromooctyl)-4-methylbenzene
CID 63437569
1-(4-methylphenyl)dodecan-3-ol
CID 105084894
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
hexane;propan-2-ol;toluene
CID 70146833
(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol
CID 102414482

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol?
The IUPAC name of 1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol (CID 13312351) is 1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol.
What is the SMILES notation for 1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol?
The canonical SMILES for 1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol is CCCCCCC(O)C(Sc1ccc(C)cc1)Sc1ccc(C)cc1.
What is the InChIKey of 1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol?
The InChIKey is UPPIZFCWJDONTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30OS2/c1-4-5-6-7-8-21(23)22(24-19-13-9-17(2)10-14-19)25-20-15-11-18(3)12-16-20/h9-16,21-23H,4-8H2,1-3H3.
What are the key properties of 1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol?
1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol has a molecular weight of 374.62 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol is sourced from PubChem (CID 13312351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).