2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline

C16H15NS — CID 101032399

IUPAC2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline
SMILESCc1ccc(C#CCSc2ccccc2N)cc1
InChIInChI=1S/C16H15NS/c1-13-8-10-14(11-9-13)5-4-12-18-16-7-3-2-6-15(16)17/h2-3,6-11H,12,17H2,1H3
InChIKeyXVQQINRSBKUECV-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.72
Rot. Bonds2

About 2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline

2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline (PubChem CID 101032399) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline
PubChem CID101032399
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline
SMILESCc1ccc(C#CCSc2ccccc2N)cc1
InChIInChI=1S/C16H15NS/c1-13-8-10-14(11-9-13)5-4-12-18-16-7-3-2-6-15(16)17/h2-3,6-11H,12,17H2,1H3
InChIKeyXVQQINRSBKUECV-UHFFFAOYSA-N
XLogP3.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline?
The IUPAC name of 2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline (CID 101032399) is 2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline.
What is the SMILES notation for 2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline?
The canonical SMILES for 2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline is Cc1ccc(C#CCSc2ccccc2N)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline?
The InChIKey is XVQQINRSBKUECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-13-8-10-14(11-9-13)5-4-12-18-16-7-3-2-6-15(16)17/h2-3,6-11H,12,17H2,1H3.
What are the key properties of 2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline?
2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline has a molecular weight of 253.37 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline is sourced from PubChem (CID 101032399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).