buta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine

C12H27NS — CID 143706238

IUPACbuta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine
SMILESC=CC=C.C=CSN(C)C.CC.CC
InChIInChI=1S/C4H9NS.C4H6.2C2H6/c1-4-6-5(2)3;1-3-4-2;2*1-2/h4H,1H2,2-3H3;3-4H,1-2H2;2*1-2H3
InChIKeyGPUUHECQGJBMDN-UHFFFAOYSA-N
MW217.42 g/mol
LogP4.75
Rot. Bonds3

About buta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine

buta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine (PubChem CID 143706238) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is buta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine
PubChem CID143706238
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Namebuta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine
SMILESC=CC=C.C=CSN(C)C.CC.CC
InChIInChI=1S/C4H9NS.C4H6.2C2H6/c1-4-6-5(2)3;1-3-4-2;2*1-2/h4H,1H2,2-3H3;3-4H,1-2H2;2*1-2H3
InChIKeyGPUUHECQGJBMDN-UHFFFAOYSA-N
XLogP4.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 54.75
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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Related Compounds

N-methyl-N-prop-2-enylsulfanylmethanamine
CID 134871379
N-[bis(dimethylamino)-prop-2-enyl-lambda4-sulfanyl]-N-methylmethanamine
CID 129213644
N-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylmethanamine
CID 138478252
N-[dimethyl(prop-2-enyl)-lambda4-sulfanyl]-N-methylmethanamine
CID 170210005
Trimethyl(prop-2-enylsulfanyl)azanium
CID 174540923

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine?
The IUPAC name of buta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine (CID 143706238) is buta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine.
What is the SMILES notation for buta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine?
The canonical SMILES for buta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine is C=CC=C.C=CSN(C)C.CC.CC.
What is the InChIKey of buta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine?
The InChIKey is GPUUHECQGJBMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS.C4H6.2C2H6/c1-4-6-5(2)3;1-3-4-2;2*1-2/h4H,1H2,2-3H3;3-4H,1-2H2;2*1-2H3.
What are the key properties of buta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine?
buta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine has a molecular weight of 217.42 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;N-ethenylsulfanyl-N-methylmethanamine is sourced from PubChem (CID 143706238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).