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

C14H16ClNS — CID 114160681

IUPAC6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine
SMILESC#CC(CC)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H16ClNS/c1-3-11(4-2)16-13-7-8-17-14-6-5-10(15)9-12(13)14/h1,5-6,9,11,13,16H,4,7-8H2,2H3
InChIKeyUVQWXQDLUODYRP-UHFFFAOYSA-N
MW265.81 g/mol
LogP3.88
Rot. Bonds3

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

6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 114160681) has the molecular formula C14H16ClNS and a molecular weight of 265.81 g/mol. Its IUPAC name is 6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID114160681
Molecular FormulaC14H16ClNS
Molecular Weight265.81 g/mol
Exact Mass265.07
IUPAC Name6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine
SMILESC#CC(CC)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H16ClNS/c1-3-11(4-2)16-13-7-8-17-14-6-5-10(15)9-12(13)14/h1,5-6,9,11,13,16H,4,7-8H2,2H3
InChIKeyUVQWXQDLUODYRP-UHFFFAOYSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.81
LogP ≤ 53.88
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-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 114160918
6-chloro-N-(2-methylpentan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43786670
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-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 64629732
1-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-ethylpentan-2-ol
CID 103783037
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115575495
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide
CID 47082557
6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43723345
N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 104652539

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine (CID 114160681) is 6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine is C#CC(CC)NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is UVQWXQDLUODYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNS/c1-3-11(4-2)16-13-7-8-17-14-6-5-10(15)9-12(13)14/h1,5-6,9,11,13,16H,4,7-8H2,2H3.
What are the key properties of 6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 265.81 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 114160681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).