N,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine

C10H17NS — CID 138631757

IUPACN,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine
SMILESC=C=C(C(CC=C)SC)N(C)C
InChIInChI=1S/C10H17NS/c1-6-8-10(12-5)9(7-2)11(3)4/h6,10H,1-2,8H2,3-5H3
InChIKeyQSGZXNSHTZJIBJ-UHFFFAOYSA-N
MW183.32 g/mol
LogP2.52
Rot. Bonds5

About N,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine

N,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine (PubChem CID 138631757) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is N,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine
PubChem CID138631757
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC NameN,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine
SMILESC=C=C(C(CC=C)SC)N(C)C
InChIInChI=1S/C10H17NS/c1-6-8-10(12-5)9(7-2)11(3)4/h6,10H,1-2,8H2,3-5H3
InChIKeyQSGZXNSHTZJIBJ-UHFFFAOYSA-N
XLogP2.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.52
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,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine?
The IUPAC name of N,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine (CID 138631757) is N,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine.
What is the SMILES notation for N,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine?
The canonical SMILES for N,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine is C=C=C(C(CC=C)SC)N(C)C.
What is the InChIKey of N,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine?
The InChIKey is QSGZXNSHTZJIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-6-8-10(12-5)9(7-2)11(3)4/h6,10H,1-2,8H2,3-5H3.
What are the key properties of N,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine?
N,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine has a molecular weight of 183.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-methylsulfanylhepta-1,2,6-trien-3-amine is sourced from PubChem (CID 138631757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).