7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol

C21H28OS2 — CID 13452343

IUPAC7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol
SMILESCCC(O)C(CCC(C)C)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H28OS2/c1-4-20(22)21(16-15-17(2)3,23-18-11-7-5-8-12-18)24-19-13-9-6-10-14-19/h5-14,17,20,22H,4,15-16H2,1-3H3
InChIKeyARIROJSPYIRJTO-UHFFFAOYSA-N
MW360.59 g/mol
LogP6.47
Rot. Bonds9

About 7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol

7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol (PubChem CID 13452343) has the molecular formula C21H28OS2 and a molecular weight of 360.59 g/mol. Its IUPAC name is 7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol.

Molecular Properties

Compound Name7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol
PubChem CID13452343
Molecular FormulaC21H28OS2
Molecular Weight360.59 g/mol
Exact Mass360.16
IUPAC Name7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol
SMILESCCC(O)C(CCC(C)C)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H28OS2/c1-4-20(22)21(16-15-17(2)3,23-18-11-7-5-8-12-18)24-19-13-9-6-10-14-19/h5-14,17,20,22H,4,15-16H2,1-3H3
InChIKeyARIROJSPYIRJTO-UHFFFAOYSA-N
XLogP6.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol
CID 14120606
2-phenylsulfanylbutane-1,2,3-triol
CID 57006193
4-methyl-4-phenylsulfanylhexane-1,5-diol
CID 134894677
3-ethyl-7-methyl-3-phenyloctan-4-ol
CID 63414576
2-methyl-2-phenylsulfanylpentan-3-one
CID 13353123
5-methyl-2,2-diphenylhexanamide;hydrochloride
CID 175870176
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
1-(1-phenylsulfanylpropylamino)ethanol
CID 23342184
2,5-dimethyl-1-phenylhexan-2-ol
CID 63011565
3-methyl-1-phenylsulfanylpentan-2-ol
CID 79444974
ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate
CID 125470237
ethyl (2R,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate
CID 125470234

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol?
The IUPAC name of 7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol (CID 13452343) is 7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol.
What is the SMILES notation for 7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol?
The canonical SMILES for 7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol is CCC(O)C(CCC(C)C)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol?
The InChIKey is ARIROJSPYIRJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28OS2/c1-4-20(22)21(16-15-17(2)3,23-18-11-7-5-8-12-18)24-19-13-9-6-10-14-19/h5-14,17,20,22H,4,15-16H2,1-3H3.
What are the key properties of 7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol?
7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol has a molecular weight of 360.59 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol is sourced from PubChem (CID 13452343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).