1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol

C16H31NOS — CID 106839754

IUPAC1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(CC2(CS)CCCCCC2)CC1
InChIInChI=1S/C16H31NOS/c1-14(18)15-6-10-17(11-7-15)12-16(13-19)8-4-2-3-5-9-16/h14-15,18-19H,2-13H2,1H3
InChIKeyGPUNSVPVYTWSTJ-UHFFFAOYSA-N
MW285.50 g/mol
LogP3.35
Rot. Bonds4

About 1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol

1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol (PubChem CID 106839754) has the molecular formula C16H31NOS and a molecular weight of 285.50 g/mol. Its IUPAC name is 1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol
PubChem CID106839754
Molecular FormulaC16H31NOS
Molecular Weight285.50 g/mol
Exact Mass285.21
IUPAC Name1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(CC2(CS)CCCCCC2)CC1
InChIInChI=1S/C16H31NOS/c1-14(18)15-6-10-17(11-7-15)12-16(13-19)8-4-2-3-5-9-16/h14-15,18-19H,2-13H2,1H3
InChIKeyGPUNSVPVYTWSTJ-UHFFFAOYSA-N
XLogP3.35
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidin-3-yl]ethanol
CID 112629475
1-[1-[[1-(aminomethyl)cyclopentyl]methyl]piperidin-4-yl]ethanol
CID 106837787
1-[1-[[1-[(tert-butylamino)methyl]cyclopentyl]methyl]piperidin-4-yl]ethanol
CID 106837816
[1-(azetidin-1-ylmethyl)cyclopentyl]methanethiol
CID 130548652
1-[1-[[1-(aminomethyl)-3-methylcyclohexyl]methyl]piperidin-4-yl]ethanol
CID 106837794
1-[1-[[1-(ethylaminomethyl)cycloheptyl]methyl]pyrrolidin-3-yl]ethanol
CID 115967293
1-[1-[[1-(propylaminomethyl)cycloheptyl]methyl]pyrrolidin-3-yl]ethanol
CID 115967239
1-[1-[[1-(ethylaminomethyl)-4-methylcyclohexyl]methyl]piperidin-4-yl]ethanol
CID 106837777
1-(1-ethylpiperidin-4-yl)ethanol
CID 588327
1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol
CID 106674387
1-[1-[[4-(ethylaminomethyl)oxan-4-yl]methyl]piperidin-4-yl]ethanol
CID 106837791
[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol
CID 115562971

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol?
The IUPAC name of 1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol (CID 106839754) is 1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol?
The canonical SMILES for 1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol is CC(O)C1CCN(CC2(CS)CCCCCC2)CC1.
What is the InChIKey of 1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol?
The InChIKey is GPUNSVPVYTWSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NOS/c1-14(18)15-6-10-17(11-7-15)12-16(13-19)8-4-2-3-5-9-16/h14-15,18-19H,2-13H2,1H3.
What are the key properties of 1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol?
1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol has a molecular weight of 285.50 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 106839754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).