N-(1,4-dithian-2-ylmethyl)oxepan-4-amine

C11H21NOS2 — CID 115886462

IUPACN-(1,4-dithian-2-ylmethyl)oxepan-4-amine
SMILESC1COCCC(NCC2CSCCS2)C1
InChIInChI=1S/C11H21NOS2/c1-2-10(3-5-13-4-1)12-8-11-9-14-6-7-15-11/h10-12H,1-9H2
InChIKeyMFBTVSNWRSKHSQ-UHFFFAOYSA-N
MW247.43 g/mol
LogP1.99
Rot. Bonds3

About N-(1,4-dithian-2-ylmethyl)oxepan-4-amine

N-(1,4-dithian-2-ylmethyl)oxepan-4-amine (PubChem CID 115886462) has the molecular formula C11H21NOS2 and a molecular weight of 247.43 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)oxepan-4-amine.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)oxepan-4-amine
PubChem CID115886462
Molecular FormulaC11H21NOS2
Molecular Weight247.43 g/mol
Exact Mass247.11
IUPAC NameN-(1,4-dithian-2-ylmethyl)oxepan-4-amine
SMILESC1COCCC(NCC2CSCCS2)C1
InChIInChI=1S/C11H21NOS2/c1-2-10(3-5-13-4-1)12-8-11-9-14-6-7-15-11/h10-12H,1-9H2
InChIKeyMFBTVSNWRSKHSQ-UHFFFAOYSA-N
XLogP1.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)oxepan-4-amine?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)oxepan-4-amine (CID 115886462) is N-(1,4-dithian-2-ylmethyl)oxepan-4-amine.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)oxepan-4-amine?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)oxepan-4-amine is C1COCCC(NCC2CSCCS2)C1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)oxepan-4-amine?
The InChIKey is MFBTVSNWRSKHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS2/c1-2-10(3-5-13-4-1)12-8-11-9-14-6-7-15-11/h10-12H,1-9H2.
What are the key properties of N-(1,4-dithian-2-ylmethyl)oxepan-4-amine?
N-(1,4-dithian-2-ylmethyl)oxepan-4-amine has a molecular weight of 247.43 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)oxepan-4-amine is sourced from PubChem (CID 115886462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).