(3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine

C14H31NS — CID 166687282

IUPAC(3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine
SMILESCCC(C)C(C)[C@H]([C@@H](SC)C(C)C)N(C)C
InChIInChI=1S/C14H31NS/c1-9-11(4)12(5)13(15(6)7)14(16-8)10(2)3/h10-14H,9H2,1-8H3/t11?,12?,13-,14+/m1/s1
InChIKeyOTECOUAYEKFSPY-PQAZSJQKSA-N
MW245.48 g/mol
LogP3.99
Rot. Bonds7

About (3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine

(3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine (PubChem CID 166687282) has the molecular formula C14H31NS and a molecular weight of 245.48 g/mol. Its IUPAC name is (3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine.

Molecular Properties

Compound Name(3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine
PubChem CID166687282
Molecular FormulaC14H31NS
Molecular Weight245.48 g/mol
Exact Mass245.22
IUPAC Name(3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine
SMILESCCC(C)C(C)[C@H]([C@@H](SC)C(C)C)N(C)C
InChIInChI=1S/C14H31NS/c1-9-11(4)12(5)13(15(6)7)14(16-8)10(2)3/h10-14H,9H2,1-8H3/t11?,12?,13-,14+/m1/s1
InChIKeyOTECOUAYEKFSPY-PQAZSJQKSA-N
XLogP3.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine?
The IUPAC name of (3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine (CID 166687282) is (3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine.
What is the SMILES notation for (3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine?
The canonical SMILES for (3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine is CCC(C)C(C)[C@H]([C@@H](SC)C(C)C)N(C)C.
What is the InChIKey of (3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine?
The InChIKey is OTECOUAYEKFSPY-PQAZSJQKSA-N. The full InChI is InChI=1S/C14H31NS/c1-9-11(4)12(5)13(15(6)7)14(16-8)10(2)3/h10-14H,9H2,1-8H3/t11?,12?,13-,14+/m1/s1.
What are the key properties of (3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine?
(3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine has a molecular weight of 245.48 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N,N,2,5,6-pentamethyl-3-methylsulfanyloctan-4-amine is sourced from PubChem (CID 166687282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).