4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine

C9H14ClNS2 — CID 66233246

IUPAC4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine
SMILESCC(N)CCSCc1ccc(Cl)s1
InChIInChI=1S/C9H14ClNS2/c1-7(11)4-5-12-6-8-2-3-9(10)13-8/h2-3,7H,4-6,11H2,1H3
InChIKeyTUXTXBLHBVQROF-UHFFFAOYSA-N
MW235.81 g/mol
LogP3.37
Rot. Bonds5

About 4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine

4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine (PubChem CID 66233246) has the molecular formula C9H14ClNS2 and a molecular weight of 235.81 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine
PubChem CID66233246
Molecular FormulaC9H14ClNS2
Molecular Weight235.81 g/mol
Exact Mass235.03
IUPAC Name4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine
SMILESCC(N)CCSCc1ccc(Cl)s1
InChIInChI=1S/C9H14ClNS2/c1-7(11)4-5-12-6-8-2-3-9(10)13-8/h2-3,7H,4-6,11H2,1H3
InChIKeyTUXTXBLHBVQROF-UHFFFAOYSA-N
XLogP3.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.81
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-methylpropan-1-amine
CID 66224951
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-hydroxybutan-2-yl)acetamide
CID 115283632
1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine
CID 65295684
methyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide
CID 173377773
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]propanoic acid
CID 62626392
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methoxyacetamide
CID 60701138
1-[(5-bromothiophen-2-yl)methylsulfanyl]propan-2-amine
CID 66217511
ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate
CID 47368145
2-chloro-5-(4-chloro-3-methylbutyl)thiophene
CID 64665256
4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine
CID 114849731
4-(furan-2-ylmethylsulfanyl)butan-2-amine
CID 64611326
4-amino-1-(5-chlorothiophen-2-yl)pentan-3-ol
CID 83934932

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine (CID 66233246) is 4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine is CC(N)CCSCc1ccc(Cl)s1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine?
The InChIKey is TUXTXBLHBVQROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNS2/c1-7(11)4-5-12-6-8-2-3-9(10)13-8/h2-3,7H,4-6,11H2,1H3.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine?
4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine has a molecular weight of 235.81 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine is sourced from PubChem (CID 66233246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).