1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol

C17H28O2S — CID 170821080

IUPAC1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol
SMILESCC(C)(C)c1cc(C(O)C(O)CS)cc(C(C)(C)C)c1
InChIInChI=1S/C17H28O2S/c1-16(2,3)12-7-11(15(19)14(18)10-20)8-13(9-12)17(4,5)6/h7-9,14-15,18-20H,10H2,1-6H3
InChIKeyRRZVVDCFTAPKLQ-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.61
Rot. Bonds3

About 1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol

1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170821080) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170821080
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol
SMILESCC(C)(C)c1cc(C(O)C(O)CS)cc(C(C)(C)C)c1
InChIInChI=1S/C17H28O2S/c1-16(2,3)12-7-11(15(19)14(18)10-20)8-13(9-12)17(4,5)6/h7-9,14-15,18-20H,10H2,1-6H3
InChIKeyRRZVVDCFTAPKLQ-UHFFFAOYSA-N
XLogP3.61
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170820129
5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid
CID 170820725
3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile
CID 171871434
1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol
CID 170820927
1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol
CID 170819564
(3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol
CID 177493837
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone
CID 170819990
1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820569
1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819362
1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820652
1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820620
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol (CID 170821080) is 1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol is CC(C)(C)c1cc(C(O)C(O)CS)cc(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is RRZVVDCFTAPKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-16(2,3)12-7-11(15(19)14(18)10-20)8-13(9-12)17(4,5)6/h7-9,14-15,18-20H,10H2,1-6H3.
What are the key properties of 1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol?
1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 296.48 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170821080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).