N-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine

C13H25NS — CID 155432673

IUPACN-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine
SMILESC=CCC(SC(C)C)C(=C)N(C)C(C)C
InChIInChI=1S/C13H25NS/c1-8-9-13(15-11(4)5)12(6)14(7)10(2)3/h8,10-11,13H,1,6,9H2,2-5,7H3
InChIKeyPUWWJFSGSYAOOO-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.93
Rot. Bonds7

About N-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine

N-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine (PubChem CID 155432673) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is N-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine.

Molecular Properties

Compound NameN-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine
PubChem CID155432673
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC NameN-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine
SMILESC=CCC(SC(C)C)C(=C)N(C)C(C)C
InChIInChI=1S/C13H25NS/c1-8-9-13(15-11(4)5)12(6)14(7)10(2)3/h8,10-11,13H,1,6,9H2,2-5,7H3
InChIKeyPUWWJFSGSYAOOO-UHFFFAOYSA-N
XLogP3.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine?
The IUPAC name of N-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine (CID 155432673) is N-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine.
What is the SMILES notation for N-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine?
The canonical SMILES for N-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine is C=CCC(SC(C)C)C(=C)N(C)C(C)C.
What is the InChIKey of N-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine?
The InChIKey is PUWWJFSGSYAOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-8-9-13(15-11(4)5)12(6)14(7)10(2)3/h8,10-11,13H,1,6,9H2,2-5,7H3.
What are the key properties of N-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine?
N-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine has a molecular weight of 227.42 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-propan-2-yl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine is sourced from PubChem (CID 155432673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).