6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde

C15H25NS2 — CID 123496182

IUPAC6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde
SMILESCC1=C(SCC2CCCC(C=S)N2)C(C)CCC1
InChIInChI=1S/C15H25NS2/c1-11-5-3-6-12(2)15(11)18-10-14-8-4-7-13(9-17)16-14/h9,11,13-14,16H,3-8,10H2,1-2H3
InChIKeySJQSIQOYMKYBLY-UHFFFAOYSA-N
MW283.51 g/mol
LogP4.32
Rot. Bonds4

About 6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde

6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde (PubChem CID 123496182) has the molecular formula C15H25NS2 and a molecular weight of 283.51 g/mol. Its IUPAC name is 6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde.

Molecular Properties

Compound Name6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde
PubChem CID123496182
Molecular FormulaC15H25NS2
Molecular Weight283.51 g/mol
Exact Mass283.14
IUPAC Name6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde
SMILESCC1=C(SCC2CCCC(C=S)N2)C(C)CCC1
InChIInChI=1S/C15H25NS2/c1-11-5-3-6-12(2)15(11)18-10-14-8-4-7-13(9-17)16-14/h9,11,13-14,16H,3-8,10H2,1-2H3
InChIKeySJQSIQOYMKYBLY-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(thian-2-yl)methanamine
CID 103276914
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(thian-4-yl)methanamine
CID 103277102
1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine
CID 103277104
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-ethylsulfanylpropan-2-amine
CID 103277116
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine
CID 103277118
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-amine
CID 103277119
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylsulfanylbutan-2-amine
CID 103277134
2-(3,5-Dimethylcyclohex-3-en-1-yl)-1,3-thiazinane
CID 103277780
2-(3,5-Dimethylcyclohex-3-en-1-yl)-4-methyl-1,3-thiazinane
CID 103277781
2-(3,5-Dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-thiazinane
CID 103277782
2-(3,5-Dimethylcyclohex-3-en-1-yl)-6-methyl-1,3-thiazinane
CID 103277783
1-(cyclohexen-1-yl)-N-methyl-2-(thian-4-yl)ethanamine
CID 106657293

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde?
The IUPAC name of 6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde (CID 123496182) is 6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde.
What is the SMILES notation for 6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde?
The canonical SMILES for 6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde is CC1=C(SCC2CCCC(C=S)N2)C(C)CCC1.
What is the InChIKey of 6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde?
The InChIKey is SJQSIQOYMKYBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS2/c1-11-5-3-6-12(2)15(11)18-10-14-8-4-7-13(9-17)16-14/h9,11,13-14,16H,3-8,10H2,1-2H3.
What are the key properties of 6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde?
6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde has a molecular weight of 283.51 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde is sourced from PubChem (CID 123496182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).