N-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine

C13H27NOS — CID 115892010

IUPACN-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine
SMILESCCCCC(C)NCC1(SC)CCOCC1
InChIInChI=1S/C13H27NOS/c1-4-5-6-12(2)14-11-13(16-3)7-9-15-10-8-13/h12,14H,4-11H2,1-3H3
InChIKeyDKXKYVFIPZOPPF-UHFFFAOYSA-N
MW245.43 g/mol
LogP3.07
Rot. Bonds7

About N-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine

N-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine (PubChem CID 115892010) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is N-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine.

Molecular Properties

Compound NameN-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine
PubChem CID115892010
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC NameN-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine
SMILESCCCCC(C)NCC1(SC)CCOCC1
InChIInChI=1S/C13H27NOS/c1-4-5-6-12(2)14-11-13(16-3)7-9-15-10-8-13/h12,14H,4-11H2,1-3H3
InChIKeyDKXKYVFIPZOPPF-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine?
The IUPAC name of N-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine (CID 115892010) is N-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine.
What is the SMILES notation for N-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine?
The canonical SMILES for N-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine is CCCCC(C)NCC1(SC)CCOCC1.
What is the InChIKey of N-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine?
The InChIKey is DKXKYVFIPZOPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-4-5-6-12(2)14-11-13(16-3)7-9-15-10-8-13/h12,14H,4-11H2,1-3H3.
What are the key properties of N-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine?
N-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine has a molecular weight of 245.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine is sourced from PubChem (CID 115892010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).