6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol

C21H29NOS — CID 142285159

IUPAC6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol
SMILESCc1cc(C)c(NSc2cccc(CCCCCCO)c2)c(C)c1
InChIInChI=1S/C21H29NOS/c1-16-13-17(2)21(18(3)14-16)22-24-20-11-8-10-19(15-20)9-6-4-5-7-12-23/h8,10-11,13-15,22-23H,4-7,9,12H2,1-3H3
InChIKeyUSLXQAJURGKSGA-UHFFFAOYSA-N
MW343.54 g/mol
LogP5.83
Rot. Bonds9

About 6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol

6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol (PubChem CID 142285159) has the molecular formula C21H29NOS and a molecular weight of 343.54 g/mol. Its IUPAC name is 6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol.

Molecular Properties

Compound Name6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol
PubChem CID142285159
Molecular FormulaC21H29NOS
Molecular Weight343.54 g/mol
Exact Mass343.20
IUPAC Name6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol
SMILESCc1cc(C)c(NSc2cccc(CCCCCCO)c2)c(C)c1
InChIInChI=1S/C21H29NOS/c1-16-13-17(2)21(18(3)14-16)22-24-20-11-8-10-19(15-20)9-6-4-5-7-12-23/h8,10-11,13-15,22-23H,4-7,9,12H2,1-3H3
InChIKeyUSLXQAJURGKSGA-UHFFFAOYSA-N
XLogP5.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.54
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid
CID 134260981
5-[3-(ethylaminomethyl)phenyl]sulfanylpentan-1-ol
CID 66348613
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
3-[12-(3-hydroxyphenyl)dodecyl]phenol
CID 169297924
2-[3-(5-phenylpentyl)phenyl]ethanol
CID 19755656
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CID 118689194

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol?
The IUPAC name of 6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol (CID 142285159) is 6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol.
What is the SMILES notation for 6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol?
The canonical SMILES for 6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol is Cc1cc(C)c(NSc2cccc(CCCCCCO)c2)c(C)c1.
What is the InChIKey of 6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol?
The InChIKey is USLXQAJURGKSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NOS/c1-16-13-17(2)21(18(3)14-16)22-24-20-11-8-10-19(15-20)9-6-4-5-7-12-23/h8,10-11,13-15,22-23H,4-7,9,12H2,1-3H3.
What are the key properties of 6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol?
6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol has a molecular weight of 343.54 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol is sourced from PubChem (CID 142285159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).