N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine

C10H17NOS — CID 155896011

IUPACN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine
SMILESC1=C(CCNC2CSC2)CCOC1
InChIInChI=1S/C10H17NOS/c1(4-11-10-7-13-8-10)9-2-5-12-6-3-9/h2,10-11H,1,3-8H2
InChIKeyPTYKOSBVIQPOFE-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.43
Rot. Bonds4

About N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine

N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine (PubChem CID 155896011) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine.

Molecular Properties

Compound NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine
PubChem CID155896011
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine
SMILESC1=C(CCNC2CSC2)CCOC1
InChIInChI=1S/C10H17NOS/c1(4-11-10-7-13-8-10)9-2-5-12-6-3-9/h2,10-11H,1,3-8H2
InChIKeyPTYKOSBVIQPOFE-UHFFFAOYSA-N
XLogP1.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine?
The IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine (CID 155896011) is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine.
What is the SMILES notation for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine?
The canonical SMILES for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine is C1=C(CCNC2CSC2)CCOC1.
What is the InChIKey of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine?
The InChIKey is PTYKOSBVIQPOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1(4-11-10-7-13-8-10)9-2-5-12-6-3-9/h2,10-11H,1,3-8H2.
What are the key properties of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine?
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine has a molecular weight of 199.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]thietan-3-amine is sourced from PubChem (CID 155896011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).