2-chloro-4-pent-3-ynylsulfanylaniline

C11H12ClNS — CID 104808113

IUPAC2-chloro-4-pent-3-ynylsulfanylaniline
SMILESCC#CCCSc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H12ClNS/c1-2-3-4-7-14-9-5-6-11(13)10(12)8-9/h5-6,8H,4,7,13H2,1H3
InChIKeyZLEYROAPDZRXMW-UHFFFAOYSA-N
MW225.74 g/mol
LogP3.43
Rot. Bonds3

About 2-chloro-4-pent-3-ynylsulfanylaniline

2-chloro-4-pent-3-ynylsulfanylaniline (PubChem CID 104808113) has the molecular formula C11H12ClNS and a molecular weight of 225.74 g/mol. Its IUPAC name is 2-chloro-4-pent-3-ynylsulfanylaniline.

Molecular Properties

Compound Name2-chloro-4-pent-3-ynylsulfanylaniline
PubChem CID104808113
Molecular FormulaC11H12ClNS
Molecular Weight225.74 g/mol
Exact Mass225.04
IUPAC Name2-chloro-4-pent-3-ynylsulfanylaniline
SMILESCC#CCCSc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H12ClNS/c1-2-3-4-7-14-9-5-6-11(13)10(12)8-9/h5-6,8H,4,7,13H2,1H3
InChIKeyZLEYROAPDZRXMW-UHFFFAOYSA-N
XLogP3.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-pent-3-ynylsulfanylaniline?
The IUPAC name of 2-chloro-4-pent-3-ynylsulfanylaniline (CID 104808113) is 2-chloro-4-pent-3-ynylsulfanylaniline.
What is the SMILES notation for 2-chloro-4-pent-3-ynylsulfanylaniline?
The canonical SMILES for 2-chloro-4-pent-3-ynylsulfanylaniline is CC#CCCSc1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-pent-3-ynylsulfanylaniline?
The InChIKey is ZLEYROAPDZRXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNS/c1-2-3-4-7-14-9-5-6-11(13)10(12)8-9/h5-6,8H,4,7,13H2,1H3.
What are the key properties of 2-chloro-4-pent-3-ynylsulfanylaniline?
2-chloro-4-pent-3-ynylsulfanylaniline has a molecular weight of 225.74 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-pent-3-ynylsulfanylaniline is sourced from PubChem (CID 104808113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).