(1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine

C9H17NS — CID 166685089

IUPAC(1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine
SMILESC=C(/C=C\N(C)C(C)C)SC
InChIInChI=1S/C9H17NS/c1-8(2)10(4)7-6-9(3)11-5/h6-8H,3H2,1-2,4-5H3/b7-6-
InChIKeyAUKLHCGPPWHYDE-SREVYHEPSA-N
MW171.31 g/mol
LogP2.72
Rot. Bonds4

About (1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine

(1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine (PubChem CID 166685089) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine
PubChem CID166685089
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine
SMILESC=C(/C=C\N(C)C(C)C)SC
InChIInChI=1S/C9H17NS/c1-8(2)10(4)7-6-9(3)11-5/h6-8H,3H2,1-2,4-5H3/b7-6-
InChIKeyAUKLHCGPPWHYDE-SREVYHEPSA-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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Related Compounds

(1E,3Z)-N,N-dimethyl-3-methylsulfanylhexa-1,3,5-trien-1-amine
CID 89332763
(2E)-N-ethenyl-N-methyl-4-methylsulfanylpenta-2,4-dien-2-amine
CID 126584258
1-Methyl-4-methylsulfanylazepine
CID 132036727
(Z)-3-ethylsulfanyl-N-methyl-N-propan-2-ylprop-1-en-1-amine
CID 138481112
(1E)-N-ethyl-N-methyl-1-propylsulfanylbuta-1,3-dien-1-amine
CID 139381372
N-prop-1-enyl-N-(2-propylsulfanylethyl)prop-1-en-1-amine
CID 140411978
3-[(1Z)-buta-1,3-dienyl]-4-methyl-2-methylidene-1,3-thiazole;ethane
CID 142074062
4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane
CID 142198473
ethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine
CID 142198480
(E)-N-methyl-N-propan-2-yl-2-(trimethyl-lambda4-sulfanyl)prop-1-en-1-amine
CID 166863049
(1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine
CID 167285759
(1E)-1-chloro-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine
CID 169996534

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine?
The IUPAC name of (1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine (CID 166685089) is (1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine?
The canonical SMILES for (1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine is C=C(/C=C\N(C)C(C)C)SC.
What is the InChIKey of (1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine?
The InChIKey is AUKLHCGPPWHYDE-SREVYHEPSA-N. The full InChI is InChI=1S/C9H17NS/c1-8(2)10(4)7-6-9(3)11-5/h6-8H,3H2,1-2,4-5H3/b7-6-.
What are the key properties of (1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine?
(1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-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 (1Z)-N-methyl-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine is sourced from PubChem (CID 166685089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).