2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol

C20H35NO2S — CID 3076001

IUPAC2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol
SMILESCCCCCCCSc1cc(O)c(C(CN(C)C)C(C)C)cc1O
InChIInChI=1S/C20H35NO2S/c1-6-7-8-9-10-11-24-20-13-18(22)16(12-19(20)23)17(15(2)3)14-21(4)5/h12-13,15,17,22-23H,6-11,14H2,1-5H3
InChIKeyGMXVDSLOWPDGPW-UHFFFAOYSA-N
MW353.57 g/mol
LogP5.46
Rot. Bonds11

About 2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol

2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol (PubChem CID 3076001) has the molecular formula C20H35NO2S and a molecular weight of 353.57 g/mol. Its IUPAC name is 2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol
PubChem CID3076001
Molecular FormulaC20H35NO2S
Molecular Weight353.57 g/mol
Exact Mass353.24
IUPAC Name2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol
SMILESCCCCCCCSc1cc(O)c(C(CN(C)C)C(C)C)cc1O
InChIInChI=1S/C20H35NO2S/c1-6-7-8-9-10-11-24-20-13-18(22)16(12-19(20)23)17(15(2)3)14-21(4)5/h12-13,15,17,22-23H,6-11,14H2,1-5H3
InChIKeyGMXVDSLOWPDGPW-UHFFFAOYSA-N
XLogP5.46
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.57
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol
CID 53240749
2-tetracosylsulfanylphenol
CID 139712021
1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene
CID 146260591
1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
2,6-dimethyl-4-nonylsulfanylphenol
CID 66619666
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
2-(2-methyltetradecan-3-yl)phenol
CID 66867142
1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene
CID 146260595
4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile
CID 101039808
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
CID 50901663
2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol
CID 154127872

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol?
The IUPAC name of 2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol (CID 3076001) is 2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol.
What is the SMILES notation for 2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol?
The canonical SMILES for 2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol is CCCCCCCSc1cc(O)c(C(CN(C)C)C(C)C)cc1O.
What is the InChIKey of 2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol?
The InChIKey is GMXVDSLOWPDGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2S/c1-6-7-8-9-10-11-24-20-13-18(22)16(12-19(20)23)17(15(2)3)14-21(4)5/h12-13,15,17,22-23H,6-11,14H2,1-5H3.
What are the key properties of 2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol?
2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol has a molecular weight of 353.57 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol is sourced from PubChem (CID 3076001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).