4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol

C13H21NOS — CID 134455999

IUPAC4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol
SMILESCCC(CCCO)c1ccc(N)c(SC)c1
InChIInChI=1S/C13H21NOS/c1-3-10(5-4-8-15)11-6-7-12(14)13(9-11)16-2/h6-7,9-10,15H,3-5,8,14H2,1-2H3
InChIKeyKTHMQDMKNOWLLR-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.26
Rot. Bonds6

About 4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol

4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol (PubChem CID 134455999) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol.

Molecular Properties

Compound Name4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol
PubChem CID134455999
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol
SMILESCCC(CCCO)c1ccc(N)c(SC)c1
InChIInChI=1S/C13H21NOS/c1-3-10(5-4-8-15)11-6-7-12(14)13(9-11)16-2/h6-7,9-10,15H,3-5,8,14H2,1-2H3
InChIKeyKTHMQDMKNOWLLR-UHFFFAOYSA-N
XLogP3.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol?
The IUPAC name of 4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol (CID 134455999) is 4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol.
What is the SMILES notation for 4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol?
The canonical SMILES for 4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol is CCC(CCCO)c1ccc(N)c(SC)c1.
What is the InChIKey of 4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol?
The InChIKey is KTHMQDMKNOWLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-3-10(5-4-8-15)11-6-7-12(14)13(9-11)16-2/h6-7,9-10,15H,3-5,8,14H2,1-2H3.
What are the key properties of 4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol?
4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol has a molecular weight of 239.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methylsulfanylphenyl)hexan-1-ol is sourced from PubChem (CID 134455999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).