2,2-bis(benzylsulfanylmethyl)pentan-1-ol

C21H28OS2 — CID 19373328

IUPAC2,2-bis(benzylsulfanylmethyl)pentan-1-ol
SMILESCCCC(CO)(CSCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C21H28OS2/c1-2-13-21(16-22,17-23-14-19-9-5-3-6-10-19)18-24-15-20-11-7-4-8-12-20/h3-12,22H,2,13-18H2,1H3
InChIKeySKDDTEGJTUVBTN-UHFFFAOYSA-N
MW360.59 g/mol
LogP5.63
Rot. Bonds11

About 2,2-bis(benzylsulfanylmethyl)pentan-1-ol

2,2-bis(benzylsulfanylmethyl)pentan-1-ol (PubChem CID 19373328) has the molecular formula C21H28OS2 and a molecular weight of 360.59 g/mol. Its IUPAC name is 2,2-bis(benzylsulfanylmethyl)pentan-1-ol.

Molecular Properties

Compound Name2,2-bis(benzylsulfanylmethyl)pentan-1-ol
PubChem CID19373328
Molecular FormulaC21H28OS2
Molecular Weight360.59 g/mol
Exact Mass360.16
IUPAC Name2,2-bis(benzylsulfanylmethyl)pentan-1-ol
SMILESCCCC(CO)(CSCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C21H28OS2/c1-2-13-21(16-22,17-23-14-19-9-5-3-6-10-19)18-24-15-20-11-7-4-8-12-20/h3-12,22H,2,13-18H2,1H3
InChIKeySKDDTEGJTUVBTN-UHFFFAOYSA-N
XLogP5.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzylsulfanyl-2,3-dimethylbutan-2-ol
CID 114447558
2-benzyl-2-ethylpropane-1,3-diol
CID 19862076
1-phenylpentane-2,2-diol
CID 56635388
2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol
CID 79450994
2,2-bis(chloromethyl)pentylbenzene
CID 79447192
1-benzylsulfanylhexan-3-amine
CID 178163161
acetamide;deuterium monohydride;ethylsulfanylmethylbenzene;methanamine
CID 159954033
(1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium
CID 4115534
2-(aminomethyl)-2-[(3-methylphenyl)methyl]pentan-1-ol
CID 106506324
benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910
1-amino-4-benzylsulfanyl-2-methylbutan-2-ol
CID 64814024
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(benzylsulfanylmethyl)pentan-1-ol?
The IUPAC name of 2,2-bis(benzylsulfanylmethyl)pentan-1-ol (CID 19373328) is 2,2-bis(benzylsulfanylmethyl)pentan-1-ol.
What is the SMILES notation for 2,2-bis(benzylsulfanylmethyl)pentan-1-ol?
The canonical SMILES for 2,2-bis(benzylsulfanylmethyl)pentan-1-ol is CCCC(CO)(CSCc1ccccc1)CSCc1ccccc1.
What is the InChIKey of 2,2-bis(benzylsulfanylmethyl)pentan-1-ol?
The InChIKey is SKDDTEGJTUVBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28OS2/c1-2-13-21(16-22,17-23-14-19-9-5-3-6-10-19)18-24-15-20-11-7-4-8-12-20/h3-12,22H,2,13-18H2,1H3.
What are the key properties of 2,2-bis(benzylsulfanylmethyl)pentan-1-ol?
2,2-bis(benzylsulfanylmethyl)pentan-1-ol has a molecular weight of 360.59 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(benzylsulfanylmethyl)pentan-1-ol is sourced from PubChem (CID 19373328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).