N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine

C11H19NOS — CID 130667958

IUPACN-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine
SMILESC1CC(NCC2C3COCC23)CCS1
InChIInChI=1S/C11H19NOS/c1-3-14-4-2-8(1)12-5-9-10-6-13-7-11(9)10/h8-12H,1-7H2
InChIKeyVFHJVVTXEUEOOK-UHFFFAOYSA-N
MW213.35 g/mol
LogP1.36
Rot. Bonds3

About N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine

N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine (PubChem CID 130667958) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine.

Molecular Properties

Compound NameN-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine
PubChem CID130667958
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC NameN-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine
SMILESC1CC(NCC2C3COCC23)CCS1
InChIInChI=1S/C11H19NOS/c1-3-14-4-2-8(1)12-5-9-10-6-13-7-11(9)10/h8-12H,1-7H2
InChIKeyVFHJVVTXEUEOOK-UHFFFAOYSA-N
XLogP1.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine?
The IUPAC name of N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine (CID 130667958) is N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine.
What is the SMILES notation for N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine?
The canonical SMILES for N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine is C1CC(NCC2C3COCC23)CCS1.
What is the InChIKey of N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine?
The InChIKey is VFHJVVTXEUEOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-3-14-4-2-8(1)12-5-9-10-6-13-7-11(9)10/h8-12H,1-7H2.
What are the key properties of N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine?
N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine has a molecular weight of 213.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)thian-4-amine is sourced from PubChem (CID 130667958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).