2-methyl-4-pent-3-ynylsulfanylaniline

C12H15NS — CID 104808101

IUPAC2-methyl-4-pent-3-ynylsulfanylaniline
SMILESCC#CCCSc1ccc(N)c(C)c1
InChIInChI=1S/C12H15NS/c1-3-4-5-8-14-11-6-7-12(13)10(2)9-11/h6-7,9H,5,8,13H2,1-2H3
InChIKeyDQTXNJQJWAQEGN-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.08
Rot. Bonds3

About 2-methyl-4-pent-3-ynylsulfanylaniline

2-methyl-4-pent-3-ynylsulfanylaniline (PubChem CID 104808101) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 2-methyl-4-pent-3-ynylsulfanylaniline.

Molecular Properties

Compound Name2-methyl-4-pent-3-ynylsulfanylaniline
PubChem CID104808101
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name2-methyl-4-pent-3-ynylsulfanylaniline
SMILESCC#CCCSc1ccc(N)c(C)c1
InChIInChI=1S/C12H15NS/c1-3-4-5-8-14-11-6-7-12(13)10(2)9-11/h6-7,9H,5,8,13H2,1-2H3
InChIKeyDQTXNJQJWAQEGN-UHFFFAOYSA-N
XLogP3.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-but-2-ynylsulfanyl-2-methylaniline
CID 79148728
2-chloro-4-pent-3-ynylsulfanylaniline
CID 104808113
3-(4-amino-3-methylphenyl)sulfanylpropanenitrile
CID 79148462
2-methyl-4-[2-(methylamino)ethylsulfanyl]aniline
CID 79148202
4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline
CID 79148201
2-methyl-4-(3-phenylpropylsulfanyl)aniline
CID 79148456
2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
CID 79148741
4-but-2-ynylsulfanyl-1,2-dimethylbenzene
CID 131154465
3-(4-amino-3-methylphenyl)sulfanyl-N-ethylpropanamide
CID 79148198
1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione
CID 79149005
4-propylsulfanylbenzene-1,2-diamine
CID 3017084
N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine
CID 104811494

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pent-3-ynylsulfanylaniline?
The IUPAC name of 2-methyl-4-pent-3-ynylsulfanylaniline (CID 104808101) is 2-methyl-4-pent-3-ynylsulfanylaniline.
What is the SMILES notation for 2-methyl-4-pent-3-ynylsulfanylaniline?
The canonical SMILES for 2-methyl-4-pent-3-ynylsulfanylaniline is CC#CCCSc1ccc(N)c(C)c1.
What is the InChIKey of 2-methyl-4-pent-3-ynylsulfanylaniline?
The InChIKey is DQTXNJQJWAQEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-3-4-5-8-14-11-6-7-12(13)10(2)9-11/h6-7,9H,5,8,13H2,1-2H3.
What are the key properties of 2-methyl-4-pent-3-ynylsulfanylaniline?
2-methyl-4-pent-3-ynylsulfanylaniline has a molecular weight of 205.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pent-3-ynylsulfanylaniline is sourced from PubChem (CID 104808101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).