2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol

C13H20O2S — CID 102585866

IUPAC2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol
SMILESCc1ccc(CSCC(CO)CCO)cc1
InChIInChI=1S/C13H20O2S/c1-11-2-4-12(5-3-11)9-16-10-13(8-15)6-7-14/h2-5,13-15H,6-10H2,1H3
InChIKeyALLAMHFGZIDTAG-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.22
Rot. Bonds7

About 2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol

2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol (PubChem CID 102585866) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol
PubChem CID102585866
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol
SMILESCc1ccc(CSCC(CO)CCO)cc1
InChIInChI=1S/C13H20O2S/c1-11-2-4-12(5-3-11)9-16-10-13(8-15)6-7-14/h2-5,13-15H,6-10H2,1H3
InChIKeyALLAMHFGZIDTAG-UHFFFAOYSA-N
XLogP2.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-hydroxyethyl)pentyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 103725615
ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 46769500
2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol
CID 130315848
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 61244020
2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid
CID 102585868
5,5-dimethyl-2-[(4-methylphenyl)methyl]hexan-1-ol
CID 66060531
3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid
CID 22388904
3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol
CID 114792583
4-[(4-methylphenyl)methylsulfanylmethyl]aniline
CID 82177912
1-methyl-4-(methylsulfanylmethylsulfanylmethyl)benzene
CID 134212555
(2S)-2-(aminomethyl)-3-(4-methylphenyl)propan-1-ol
CID 42328832
1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene
CID 130435874

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol (CID 102585866) is 2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol is Cc1ccc(CSCC(CO)CCO)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol?
The InChIKey is ALLAMHFGZIDTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-11-2-4-12(5-3-11)9-16-10-13(8-15)6-7-14/h2-5,13-15H,6-10H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol?
2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol has a molecular weight of 240.37 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol is sourced from PubChem (CID 102585866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).