3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol

C14H22OS — CID 114496280

IUPAC3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CSCc1cccc(C)c1
InChIInChI=1S/C14H22OS/c1-4-14(15,5-2)11-16-10-13-8-6-7-12(3)9-13/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyJUJXBFDIKDEFMX-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.78
Rot. Bonds6

About 3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol

3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol (PubChem CID 114496280) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol
PubChem CID114496280
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CSCc1cccc(C)c1
InChIInChI=1S/C14H22OS/c1-4-14(15,5-2)11-16-10-13-8-6-7-12(3)9-13/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyJUJXBFDIKDEFMX-UHFFFAOYSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide
CID 63703401
2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide
CID 79631000
2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 115002072
ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62764190
3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
[4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
CID 55113124
methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 63920654
2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propan-1-ol
CID 64808400
methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62766075
2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile
CID 63905591
3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 66001920
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol?
The IUPAC name of 3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol (CID 114496280) is 3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol is CCC(O)(CC)CSCc1cccc(C)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol?
The InChIKey is JUJXBFDIKDEFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-4-14(15,5-2)11-16-10-13-8-6-7-12(3)9-13/h6-9,15H,4-5,10-11H2,1-3H3.
What are the key properties of 3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol?
3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol has a molecular weight of 238.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol is sourced from PubChem (CID 114496280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).