5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate

C27H43NO4S — CID 70413087

IUPAC5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate
SMILESCCCCC(Sc1ccccc1N)C(O)CCCc1ccccc1.CCCCCC(=O)O.O
InChIInChI=1S/C21H29NOS.C6H12O2.H2O/c1-2-3-15-21(24-20-16-8-7-13-18(20)22)19(23)14-9-12-17-10-5-4-6-11-17;1-2-3-4-5-6(7)8;/h4-8,10-11,13,16,19,21,23H,2-3,9,12,14-15,22H2,1H3;2-5H2,1H3,(H,7,8);1H2
InChIKeyOIKLNTPJFHJODR-UHFFFAOYSA-N
MW477.71 g/mol
LogP6.13
Rot. Bonds14

About 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate

5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate (PubChem CID 70413087) has the molecular formula C27H43NO4S and a molecular weight of 477.71 g/mol. Its IUPAC name is 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate.

Molecular Properties

Compound Name5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate
PubChem CID70413087
Molecular FormulaC27H43NO4S
Molecular Weight477.71 g/mol
Exact Mass477.29
IUPAC Name5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate
SMILESCCCCC(Sc1ccccc1N)C(O)CCCc1ccccc1.CCCCCC(=O)O.O
InChIInChI=1S/C21H29NOS.C6H12O2.H2O/c1-2-3-15-21(24-20-16-8-7-13-18(20)22)19(23)14-9-12-17-10-5-4-6-11-17;1-2-3-4-5-6(7)8;/h4-8,10-11,13,16,19,21,23H,2-3,9,12,14-15,22H2,1H3;2-5H2,1H3,(H,7,8);1H2
InChIKeyOIKLNTPJFHJODR-UHFFFAOYSA-N
XLogP6.13
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.71
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
(5R,6R)-5-hydroxy-8-phenyl-6-phenylsulfanyloctanoic acid
CID 13105333
3-hydroxy-1-phenylnonan-4-one
CID 135039078
heptanoic acid;methane;phenylmethanamine
CID 158877001
15-phenylpentadecanoic acid
CID 2737151
carbonic acid;pentylbenzene
CID 157127683
heptanoic acid;2-phenylaniline
CID 174910764
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
(4R)-4-butyl-6-oxo-12-phenyldodecanoic acid
CID 58252968
1-phenyloctan-4-amine
CID 79413314
(9S,10R)-10-(2-carboxyethylsulfanyl)-9-hydroxyoctadecanoic acid
CID 10046839
7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid
CID 15592179

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate?
The IUPAC name of 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate (CID 70413087) is 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate.
What is the SMILES notation for 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate?
The canonical SMILES for 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate is CCCCC(Sc1ccccc1N)C(O)CCCc1ccccc1.CCCCCC(=O)O.O.
What is the InChIKey of 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate?
The InChIKey is OIKLNTPJFHJODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NOS.C6H12O2.H2O/c1-2-3-15-21(24-20-16-8-7-13-18(20)22)19(23)14-9-12-17-10-5-4-6-11-17;1-2-3-4-5-6(7)8;/h4-8,10-11,13,16,19,21,23H,2-3,9,12,14-15,22H2,1H3;2-5H2,1H3,(H,7,8);1H2.
What are the key properties of 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate?
5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate has a molecular weight of 477.71 g/mol, XLogP of 6.13, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid;hydrate is sourced from PubChem (CID 70413087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).