N-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine

C6H11NS — CID 138478252

IUPACN-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine
SMILESC=C/C=C\SN(C)C
InChIInChI=1S/C6H11NS/c1-4-5-6-8-7(2)3/h4-6H,1H2,2-3H3/b6-5-
InChIKeyARWCMGSILDFWQU-WAYWQWQTSA-N
MW129.23 g/mol
LogP1.90
Rot. Bonds3

About N-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine

N-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine (PubChem CID 138478252) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine
PubChem CID138478252
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC NameN-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine
SMILESC=C/C=C\SN(C)C
InChIInChI=1S/C6H11NS/c1-4-5-6-8-7(2)3/h4-6H,1H2,2-3H3/b6-5-
InChIKeyARWCMGSILDFWQU-WAYWQWQTSA-N
XLogP1.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine (CID 138478252) is N-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine is C=C/C=C\SN(C)C.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine?
The InChIKey is ARWCMGSILDFWQU-WAYWQWQTSA-N. The full InChI is InChI=1S/C6H11NS/c1-4-5-6-8-7(2)3/h4-6H,1H2,2-3H3/b6-5-.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine?
N-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine has a molecular weight of 129.23 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine is sourced from PubChem (CID 138478252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).