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

C27H41NO3S — CID 70413311

IUPAC5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid
SMILESCCCCC(Sc1ccccc1N)C(O)CCCc1ccccc1.CCCCCC(=O)O
InChIInChI=1S/C21H29NOS.C6H12O2/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)
InChIKeyRBUZOCXKBRQSMQ-UHFFFAOYSA-N
MW459.70 g/mol
LogP6.95
Rot. Bonds14

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

5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid (PubChem CID 70413311) has the molecular formula C27H41NO3S and a molecular weight of 459.70 g/mol. Its IUPAC name is 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid.

Molecular Properties

Compound Name5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid
PubChem CID70413311
Molecular FormulaC27H41NO3S
Molecular Weight459.70 g/mol
Exact Mass459.28
IUPAC Name5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid
SMILESCCCCC(Sc1ccccc1N)C(O)CCCc1ccccc1.CCCCCC(=O)O
InChIInChI=1S/C21H29NOS.C6H12O2/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)
InChIKeyRBUZOCXKBRQSMQ-UHFFFAOYSA-N
XLogP6.95
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.70
LogP ≤ 56.95
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid?
The IUPAC name of 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid (CID 70413311) is 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid.
What is the SMILES notation for 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid?
The canonical SMILES for 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid is CCCCC(Sc1ccccc1N)C(O)CCCc1ccccc1.CCCCCC(=O)O.
What is the InChIKey of 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid?
The InChIKey is RBUZOCXKBRQSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NOS.C6H12O2/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).
What are the key properties of 5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid?
5-(2-aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid has a molecular weight of 459.70 g/mol, XLogP of 6.95, 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 is sourced from PubChem (CID 70413311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).