4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine

C10H22N2OS — CID 62476125

IUPAC4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine
SMILESCOCCC(N)CN1CCCSCC1
InChIInChI=1S/C10H22N2OS/c1-13-6-3-10(11)9-12-4-2-7-14-8-5-12/h10H,2-9,11H2,1H3
InChIKeyDOHNVPGIVFGFIB-UHFFFAOYSA-N
MW218.37 g/mol
LogP0.79
Rot. Bonds5

About 4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine

4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine (PubChem CID 62476125) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine.

Molecular Properties

Compound Name4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine
PubChem CID62476125
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine
SMILESCOCCC(N)CN1CCCSCC1
InChIInChI=1S/C10H22N2OS/c1-13-6-3-10(11)9-12-4-2-7-14-8-5-12/h10H,2-9,11H2,1H3
InChIKeyDOHNVPGIVFGFIB-UHFFFAOYSA-N
XLogP0.79
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine?
The IUPAC name of 4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine (CID 62476125) is 4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine.
What is the SMILES notation for 4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine?
The canonical SMILES for 4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine is COCCC(N)CN1CCCSCC1.
What is the InChIKey of 4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine?
The InChIKey is DOHNVPGIVFGFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-13-6-3-10(11)9-12-4-2-7-14-8-5-12/h10H,2-9,11H2,1H3.
What are the key properties of 4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine?
4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine has a molecular weight of 218.37 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine is sourced from PubChem (CID 62476125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).