N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine

C15H21NO2S2 — CID 126819995

IUPACN-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine
SMILESc1cc(C2OCCO2)ccc1CNCC1CSCCS1
InChIInChI=1S/C15H21NO2S2/c1-3-13(15-17-5-6-18-15)4-2-12(1)9-16-10-14-11-19-7-8-20-14/h1-4,14-16H,5-11H2
InChIKeyKDHYBZLGBAEBDC-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.67
Rot. Bonds5

About N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine

N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine (PubChem CID 126819995) has the molecular formula C15H21NO2S2 and a molecular weight of 311.47 g/mol. Its IUPAC name is N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound NameN-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine
PubChem CID126819995
Molecular FormulaC15H21NO2S2
Molecular Weight311.47 g/mol
Exact Mass311.10
IUPAC NameN-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine
SMILESc1cc(C2OCCO2)ccc1CNCC1CSCCS1
InChIInChI=1S/C15H21NO2S2/c1-3-13(15-17-5-6-18-15)4-2-12(1)9-16-10-14-11-19-7-8-20-14/h1-4,14-16H,5-11H2
InChIKeyKDHYBZLGBAEBDC-UHFFFAOYSA-N
XLogP2.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine?
The IUPAC name of N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine (CID 126819995) is N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine.
What is the SMILES notation for N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine?
The canonical SMILES for N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine is c1cc(C2OCCO2)ccc1CNCC1CSCCS1.
What is the InChIKey of N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine?
The InChIKey is KDHYBZLGBAEBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S2/c1-3-13(15-17-5-6-18-15)4-2-12(1)9-16-10-14-11-19-7-8-20-14/h1-4,14-16H,5-11H2.
What are the key properties of N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine?
N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine has a molecular weight of 311.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 126819995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).