1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene

C12H23NS — CID 163393726

IUPAC1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene
SMILESC=C.C=CC(CC(S)N(C)C)=C(C)C
InChIInChI=1S/C10H19NS.C2H4/c1-6-9(8(2)3)7-10(12)11(4)5;1-2/h6,10,12H,1,7H2,2-5H3;1-2H2
InChIKeyKNCJQGRTAWFPSV-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.52
Rot. Bonds4

About 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene

1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene (PubChem CID 163393726) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene.

Molecular Properties

Compound Name1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene
PubChem CID163393726
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene
SMILESC=C.C=CC(CC(S)N(C)C)=C(C)C
InChIInChI=1S/C10H19NS.C2H4/c1-6-9(8(2)3)7-10(12)11(4)5;1-2/h6,10,12H,1,7H2,2-5H3;1-2H2
InChIKeyKNCJQGRTAWFPSV-UHFFFAOYSA-N
XLogP3.52
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethenyl-5-methylhex-4-enyl)sulfanyl-N,2-dimethylpropan-1-amine
CID 89329961
(1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol
CID 135225424
N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine
CID 142009462
(4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene
CID 142806868
(3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol
CID 143294120
5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol
CID 143727507
ethene;3-ethenyl-N,N,4-trimethylpent-3-en-1-amine
CID 144479103
4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol
CID 146536131
3-methylidene-N,N-bis(2-methylsulfanylethyl)hepta-4,6-dien-1-amine
CID 172126386
(3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol
CID 177231201
(1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol
CID 5314564
(4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine
CID 142806869

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene?
The IUPAC name of 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene (CID 163393726) is 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene.
What is the SMILES notation for 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene?
The canonical SMILES for 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene is C=C.C=CC(CC(S)N(C)C)=C(C)C.
What is the InChIKey of 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene?
The InChIKey is KNCJQGRTAWFPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS.C2H4/c1-6-9(8(2)3)7-10(12)11(4)5;1-2/h6,10,12H,1,7H2,2-5H3;1-2H2.
What are the key properties of 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene?
1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene has a molecular weight of 213.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene is sourced from PubChem (CID 163393726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).