(2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine

C12H23NS — CID 130195811

IUPAC(2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine
SMILESC/C=C(SC)\C(C)=C(/C)N(C)CCC
InChIInChI=1S/C12H23NS/c1-7-9-13(5)11(4)10(3)12(8-2)14-6/h8H,7,9H2,1-6H3/b11-10+,12-8+
InChIKeyHSEDHRBJGUYIDP-HKCCEGKBSA-N
MW213.39 g/mol
LogP3.89
Rot. Bonds5

About (2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine

(2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine (PubChem CID 130195811) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is (2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine.

Molecular Properties

Compound Name(2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine
PubChem CID130195811
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name(2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine
SMILESC/C=C(SC)\C(C)=C(/C)N(C)CCC
InChIInChI=1S/C12H23NS/c1-7-9-13(5)11(4)10(3)12(8-2)14-6/h8H,7,9H2,1-6H3/b11-10+,12-8+
InChIKeyHSEDHRBJGUYIDP-HKCCEGKBSA-N
XLogP3.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.89
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 (2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine?
The IUPAC name of (2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine (CID 130195811) is (2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine.
What is the SMILES notation for (2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine?
The canonical SMILES for (2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine is C/C=C(SC)\C(C)=C(/C)N(C)CCC.
What is the InChIKey of (2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine?
The InChIKey is HSEDHRBJGUYIDP-HKCCEGKBSA-N. The full InChI is InChI=1S/C12H23NS/c1-7-9-13(5)11(4)10(3)12(8-2)14-6/h8H,7,9H2,1-6H3/b11-10+,12-8+.
What are the key properties of (2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine?
(2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine has a molecular weight of 213.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N,3-dimethyl-4-methylsulfanyl-N-propylhexa-2,4-dien-2-amine is sourced from PubChem (CID 130195811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).