3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine

C12H21NS — CID 123962193

IUPAC3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine
SMILESC=C(C)C1(C)NC(C)CSC1C=CC
InChIInChI=1S/C12H21NS/c1-6-7-11-12(5,9(2)3)13-10(4)8-14-11/h6-7,10-11,13H,2,8H2,1,3-5H3
InChIKeyPMNVDBKNXDABIO-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.99
Rot. Bonds2

About 3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine

3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine (PubChem CID 123962193) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine.

Molecular Properties

Compound Name3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine
PubChem CID123962193
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine
SMILESC=C(C)C1(C)NC(C)CSC1C=CC
InChIInChI=1S/C12H21NS/c1-6-7-11-12(5,9(2)3)13-10(4)8-14-11/h6-7,10-11,13H,2,8H2,1,3-5H3
InChIKeyPMNVDBKNXDABIO-UHFFFAOYSA-N
XLogP2.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 118983461
4a-Methyl-2,3,4,5-tetrahydro-1,4-benzothiazine
CID 142070277
4-methyl-4-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]sulfanylpiperidine
CID 142139236
4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine
CID 143083458
1-cyclohexylsulfanyl-4-methyl-N-propylpent-3-en-2-amine
CID 79177290
N-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine
CID 79949061
1-(1,4-dithian-2-yl)-N,3-dimethylbut-2-en-1-amine
CID 79965571
1-(1,4-dithian-2-yl)-3-methyl-N-propylbut-2-en-1-amine
CID 79965751
1-(1,4-dithian-2-yl)-N-ethyl-3-methylbut-2-en-1-amine
CID 79971805
3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine
CID 80626712
N-ethyl-3-methyl-1-(thian-2-yl)but-2-en-1-amine
CID 80627475

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine?
The IUPAC name of 3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine (CID 123962193) is 3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine.
What is the SMILES notation for 3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine?
The canonical SMILES for 3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine is C=C(C)C1(C)NC(C)CSC1C=CC.
What is the InChIKey of 3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine?
The InChIKey is PMNVDBKNXDABIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-6-7-11-12(5,9(2)3)13-10(4)8-14-11/h6-7,10-11,13H,2,8H2,1,3-5H3.
What are the key properties of 3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine?
3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine has a molecular weight of 211.37 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine is sourced from PubChem (CID 123962193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).