3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine

C15H14ClNS2 — CID 103289404

IUPAC3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccsc1CSCc1ccccc1Cl
InChIInChI=1S/C15H14ClNS2/c16-14-6-2-1-4-13(14)10-18-11-15-12(5-3-8-17)7-9-19-15/h1-2,4,6-7,9H,8,10-11,17H2
InChIKeyMNNKPVYAZFYUQB-UHFFFAOYSA-N
MW307.87 g/mol
LogP4.15
Rot. Bonds4

About 3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine

3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine (PubChem CID 103289404) has the molecular formula C15H14ClNS2 and a molecular weight of 307.87 g/mol. Its IUPAC name is 3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine
PubChem CID103289404
Molecular FormulaC15H14ClNS2
Molecular Weight307.87 g/mol
Exact Mass307.03
IUPAC Name3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccsc1CSCc1ccccc1Cl
InChIInChI=1S/C15H14ClNS2/c16-14-6-2-1-4-13(14)10-18-11-15-12(5-3-8-17)7-9-19-15/h1-2,4,6-7,9H,8,10-11,17H2
InChIKeyMNNKPVYAZFYUQB-UHFFFAOYSA-N
XLogP4.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorothiophen-3-yl)prop-2-yn-1-amine
CID 130604994
3-[2-[(3-chloro-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 116689851
3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 62771774
3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 103289440
3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 63879184
2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile
CID 103289496
3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine
CID 115478830
3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 62112289
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 107754436
3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226526
1-amino-3-[(2-chlorophenyl)methylsulfanyl]propan-2-ol
CID 103288623

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine (CID 103289404) is 3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine is NCC#Cc1ccsc1CSCc1ccccc1Cl.
What is the InChIKey of 3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine?
The InChIKey is MNNKPVYAZFYUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNS2/c16-14-6-2-1-4-13(14)10-18-11-15-12(5-3-8-17)7-9-19-15/h1-2,4,6-7,9H,8,10-11,17H2.
What are the key properties of 3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine?
3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine has a molecular weight of 307.87 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine is sourced from PubChem (CID 103289404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).