4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol

C14H27NOS — CID 107408990

IUPAC4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol
SMILESCC1(O)CCCN(CC2(CS)CCCC2)CC1
InChIInChI=1S/C14H27NOS/c1-13(16)5-4-9-15(10-8-13)11-14(12-17)6-2-3-7-14/h16-17H,2-12H2,1H3
InChIKeyDJZXIZQXWMRIJG-UHFFFAOYSA-N
MW257.44 g/mol
LogP2.71
Rot. Bonds3

About 4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol

4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol (PubChem CID 107408990) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is 4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol
PubChem CID107408990
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol
SMILESCC1(O)CCCN(CC2(CS)CCCC2)CC1
InChIInChI=1S/C14H27NOS/c1-13(16)5-4-9-15(10-8-13)11-14(12-17)6-2-3-7-14/h16-17H,2-12H2,1H3
InChIKeyDJZXIZQXWMRIJG-UHFFFAOYSA-N
XLogP2.71
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 52.71
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-(bromomethyl)cyclopentyl]methyl]-4-methylazepan-4-ol
CID 107407618
[1-(azetidin-1-ylmethyl)cyclopentyl]methanethiol
CID 130548652
1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylazepan-4-ol
CID 107407626
1-[[1-(hydroxymethyl)cycloheptyl]methyl]-4-methylpiperidin-4-ol
CID 81115505
4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol
CID 107408973
1-[[1-(hydroxymethyl)cycloheptyl]methyl]-3-methylpyrrolidin-3-ol
CID 103358661
1-[[1-(ethylaminomethyl)-4-methylcyclohexyl]methyl]-4-methylazepan-4-ol
CID 107408681
4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 107407980
[1-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]cyclopentyl]methanethiol
CID 102746571
1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol
CID 106839754
[1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol
CID 114083834
3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid
CID 107405121

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol?
The IUPAC name of 4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol (CID 107408990) is 4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol.
What is the SMILES notation for 4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol?
The canonical SMILES for 4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol is CC1(O)CCCN(CC2(CS)CCCC2)CC1.
What is the InChIKey of 4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol?
The InChIKey is DJZXIZQXWMRIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-13(16)5-4-9-15(10-8-13)11-14(12-17)6-2-3-7-14/h16-17H,2-12H2,1H3.
What are the key properties of 4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol?
4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol has a molecular weight of 257.44 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol is sourced from PubChem (CID 107408990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).