1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine

C10H12ClNS — CID 103405396

IUPAC1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine
SMILESCC#CCC(N)c1scc(C)c1Cl
InChIInChI=1S/C10H12ClNS/c1-3-4-5-8(12)10-9(11)7(2)6-13-10/h6,8H,5,12H2,1-2H3
InChIKeyKYJNICZQUBOIBY-UHFFFAOYSA-N
MW213.73 g/mol
LogP3.12
Rot. Bonds2

About 1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine

1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine (PubChem CID 103405396) has the molecular formula C10H12ClNS and a molecular weight of 213.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine
PubChem CID103405396
Molecular FormulaC10H12ClNS
Molecular Weight213.73 g/mol
Exact Mass213.04
IUPAC Name1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine
SMILESCC#CCC(N)c1scc(C)c1Cl
InChIInChI=1S/C10H12ClNS/c1-3-4-5-8(12)10-9(11)7(2)6-13-10/h6,8H,5,12H2,1-2H3
InChIKeyKYJNICZQUBOIBY-UHFFFAOYSA-N
XLogP3.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine?
The IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine (CID 103405396) is 1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine.
What is the SMILES notation for 1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine?
The canonical SMILES for 1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine is CC#CCC(N)c1scc(C)c1Cl.
What is the InChIKey of 1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine?
The InChIKey is KYJNICZQUBOIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNS/c1-3-4-5-8(12)10-9(11)7(2)6-13-10/h6,8H,5,12H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine?
1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine has a molecular weight of 213.73 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine is sourced from PubChem (CID 103405396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).