(3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine

C16H35NS — CID 134570467

IUPAC(3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine
SMILESCCCC(C)(CC)S[C@H](C)CCN(C)CC(C)C
InChIInChI=1S/C16H35NS/c1-8-11-16(6,9-2)18-15(5)10-12-17(7)13-14(3)4/h14-15H,8-13H2,1-7H3/t15-,16?/m1/s1
InChIKeyVCEPIRXAJZXYKZ-AAFJCEBUSA-N
MW273.53 g/mol
LogP5.05
Rot. Bonds10

About (3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine

(3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine (PubChem CID 134570467) has the molecular formula C16H35NS and a molecular weight of 273.53 g/mol. Its IUPAC name is (3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name(3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine
PubChem CID134570467
Molecular FormulaC16H35NS
Molecular Weight273.53 g/mol
Exact Mass273.25
IUPAC Name(3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine
SMILESCCCC(C)(CC)S[C@H](C)CCN(C)CC(C)C
InChIInChI=1S/C16H35NS/c1-8-11-16(6,9-2)18-15(5)10-12-17(7)13-14(3)4/h14-15H,8-13H2,1-7H3/t15-,16?/m1/s1
InChIKeyVCEPIRXAJZXYKZ-AAFJCEBUSA-N
XLogP5.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of (3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine (CID 134570467) is (3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for (3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for (3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine is CCCC(C)(CC)S[C@H](C)CCN(C)CC(C)C.
What is the InChIKey of (3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is VCEPIRXAJZXYKZ-AAFJCEBUSA-N. The full InChI is InChI=1S/C16H35NS/c1-8-11-16(6,9-2)18-15(5)10-12-17(7)13-14(3)4/h14-15H,8-13H2,1-7H3/t15-,16?/m1/s1.
What are the key properties of (3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine?
(3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 273.53 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 134570467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).