N-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine

C9H17NS — CID 123346496

IUPACN-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine
SMILESC=C(SC)C(=CC)N(C)CC
InChIInChI=1S/C9H17NS/c1-6-9(8(3)11-5)10(4)7-2/h6H,3,7H2,1-2,4-5H3
InChIKeyRTLVHLGCRBQLOW-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.72
Rot. Bonds4

About N-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine

N-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine (PubChem CID 123346496) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is N-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine.

Molecular Properties

Compound NameN-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine
PubChem CID123346496
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC NameN-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine
SMILESC=C(SC)C(=CC)N(C)CC
InChIInChI=1S/C9H17NS/c1-6-9(8(3)11-5)10(4)7-2/h6H,3,7H2,1-2,4-5H3
InChIKeyRTLVHLGCRBQLOW-UHFFFAOYSA-N
XLogP2.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine?
The IUPAC name of N-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine (CID 123346496) is N-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine.
What is the SMILES notation for N-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine?
The canonical SMILES for N-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine is C=C(SC)C(=CC)N(C)CC.
What is the InChIKey of N-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine?
The InChIKey is RTLVHLGCRBQLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-6-9(8(3)11-5)10(4)7-2/h6H,3,7H2,1-2,4-5H3.
What are the key properties of N-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine?
N-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine has a molecular weight of 171.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-2-methylsulfanylpenta-1,3-dien-3-amine is sourced from PubChem (CID 123346496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).