6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine

C15H18ClNS — CID 114160918

IUPAC6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine
SMILESC#CC(CCC)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C15H18ClNS/c1-3-5-12(4-2)17-14-8-9-18-15-7-6-11(16)10-13(14)15/h2,6-7,10,12,14,17H,3,5,8-9H2,1H3
InChIKeyBPMCNOSPODNYPI-UHFFFAOYSA-N
MW279.84 g/mol
LogP4.27
Rot. Bonds4

About 6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 114160918) has the molecular formula C15H18ClNS and a molecular weight of 279.84 g/mol. Its IUPAC name is 6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID114160918
Molecular FormulaC15H18ClNS
Molecular Weight279.84 g/mol
Exact Mass279.08
IUPAC Name6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine
SMILESC#CC(CCC)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C15H18ClNS/c1-3-5-12(4-2)17-14-8-9-18-15-7-6-11(16)10-13(14)15/h2,6-7,10,12,14,17H,3,5,8-9H2,1H3
InChIKeyBPMCNOSPODNYPI-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.84
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 114160681
6-chloro-N-(2-methylpentan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43786670
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723344
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
6-chloro-N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 113457741
6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 64629732
6-chloro-N-(6,6,6-trifluorohexan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 116534400
4-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxypentane-1,4-diamine
CID 103388565
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115575495
6-chloro-N-(4-methylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232535
6-chloro-N-[(4-methylcyclohexyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63464061

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine (CID 114160918) is 6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine is C#CC(CCC)NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is BPMCNOSPODNYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNS/c1-3-5-12(4-2)17-14-8-9-18-15-7-6-11(16)10-13(14)15/h2,6-7,10,12,14,17H,3,5,8-9H2,1H3.
What are the key properties of 6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 279.84 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 114160918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).