methyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate

C14H18OS2 — CID 102498190

IUPACmethyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate
SMILESC=CCC(O)(CC(=S)SC)c1ccc(C)cc1
InChIInChI=1S/C14H18OS2/c1-4-9-14(15,10-13(16)17-3)12-7-5-11(2)6-8-12/h4-8,15H,1,9-10H2,2-3H3
InChIKeyVCWLBKPAXPYZPR-UHFFFAOYSA-N
MW266.43 g/mol
LogP3.84
Rot. Bonds5

About methyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate

methyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate (PubChem CID 102498190) has the molecular formula C14H18OS2 and a molecular weight of 266.43 g/mol. Its IUPAC name is methyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate
PubChem CID102498190
Molecular FormulaC14H18OS2
Molecular Weight266.43 g/mol
Exact Mass266.08
IUPAC Namemethyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate
SMILESC=CCC(O)(CC(=S)SC)c1ccc(C)cc1
InChIInChI=1S/C14H18OS2/c1-4-9-14(15,10-13(16)17-3)12-7-5-11(2)6-8-12/h4-8,15H,1,9-10H2,2-3H3
InChIKeyVCWLBKPAXPYZPR-UHFFFAOYSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)hepta-1,6-dien-4-ol
CID 12982478
methyl 3-hydroxy-3-propan-2-ylhex-5-enedithioate
CID 102498194
1,1-bis(4-methylphenyl)prop-2-en-1-ol
CID 117063352
2-(4-chlorophenyl)pent-4-ene-1,2-diol
CID 10512745
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256
1-bromo-2-(4-methoxyphenyl)pent-4-en-2-ol
CID 102472331
3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol
CID 139706960
1-bromo-2-phenylpent-4-en-2-ol
CID 72801000
3-hydroxy-3-(4-methylphenyl)pentanoic acid
CID 62395934
[difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid
CID 10588617
1-[(3E)-3-ethylidene-2-methylhex-5-en-2-yl]-4-methylbenzene
CID 145272327
[(2R)-2-(4-chlorophenyl)-2-hydroxypent-4-enyl] acetate
CID 10777371

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate?
The IUPAC name of methyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate (CID 102498190) is methyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate.
What is the SMILES notation for methyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate?
The canonical SMILES for methyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate is C=CCC(O)(CC(=S)SC)c1ccc(C)cc1.
What is the InChIKey of methyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate?
The InChIKey is VCWLBKPAXPYZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS2/c1-4-9-14(15,10-13(16)17-3)12-7-5-11(2)6-8-12/h4-8,15H,1,9-10H2,2-3H3.
What are the key properties of methyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate?
methyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate has a molecular weight of 266.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-(4-methylphenyl)hex-5-enedithioate is sourced from PubChem (CID 102498190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).