4-(3-methoxypropylsulfanyl)aniline

C10H15NOS — CID 51890157

IUPAC4-(3-methoxypropylsulfanyl)aniline
SMILESCOCCCSc1ccc(N)cc1
InChIInChI=1S/C10H15NOS/c1-12-7-2-8-13-10-5-3-9(11)4-6-10/h3-6H,2,7-8,11H2,1H3
InChIKeyMXUUBQRENKSQPB-UHFFFAOYSA-N
MW197.30 g/mol
LogP2.40
Rot. Bonds5

About 4-(3-methoxypropylsulfanyl)aniline

4-(3-methoxypropylsulfanyl)aniline (PubChem CID 51890157) has the molecular formula C10H15NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfanyl)aniline.

Molecular Properties

Compound Name4-(3-methoxypropylsulfanyl)aniline
PubChem CID51890157
Molecular FormulaC10H15NOS
Molecular Weight197.30 g/mol
Exact Mass197.09
IUPAC Name4-(3-methoxypropylsulfanyl)aniline
SMILESCOCCCSc1ccc(N)cc1
InChIInChI=1S/C10H15NOS/c1-12-7-2-8-13-10-5-3-9(11)4-6-10/h3-6H,2,7-8,11H2,1H3
InChIKeyMXUUBQRENKSQPB-UHFFFAOYSA-N
XLogP2.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(3-methoxypropylsulfanyl)aniline?
The IUPAC name of 4-(3-methoxypropylsulfanyl)aniline (CID 51890157) is 4-(3-methoxypropylsulfanyl)aniline.
What is the SMILES notation for 4-(3-methoxypropylsulfanyl)aniline?
The canonical SMILES for 4-(3-methoxypropylsulfanyl)aniline is COCCCSc1ccc(N)cc1.
What is the InChIKey of 4-(3-methoxypropylsulfanyl)aniline?
The InChIKey is MXUUBQRENKSQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS/c1-12-7-2-8-13-10-5-3-9(11)4-6-10/h3-6H,2,7-8,11H2,1H3.
What are the key properties of 4-(3-methoxypropylsulfanyl)aniline?
4-(3-methoxypropylsulfanyl)aniline has a molecular weight of 197.30 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfanyl)aniline is sourced from PubChem (CID 51890157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).