[1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol

C16H33NOS — CID 116640621

IUPAC[1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol
SMILESCCCC(CS)(CCC)CN1CCCCCC1CO
InChIInChI=1S/C16H33NOS/c1-3-9-16(14-19,10-4-2)13-17-11-7-5-6-8-15(17)12-18/h15,18-19H,3-14H2,1-2H3
InChIKeySISADTNYWQNDAW-UHFFFAOYSA-N
MW287.51 g/mol
LogP3.74
Rot. Bonds8

About [1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol

[1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol (PubChem CID 116640621) has the molecular formula C16H33NOS and a molecular weight of 287.51 g/mol. Its IUPAC name is [1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol
PubChem CID116640621
Molecular FormulaC16H33NOS
Molecular Weight287.51 g/mol
Exact Mass287.23
IUPAC Name[1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol
SMILESCCCC(CS)(CCC)CN1CCCCCC1CO
InChIInChI=1S/C16H33NOS/c1-3-9-16(14-19,10-4-2)13-17-11-7-5-6-8-15(17)12-18/h15,18-19H,3-14H2,1-2H3
InChIKeySISADTNYWQNDAW-UHFFFAOYSA-N
XLogP3.74
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.51
LogP ≤ 53.74
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

2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol
CID 104692967
(1-ethylazepan-2-yl)methanol
CID 2849413
2-[(2-ethylazepan-1-yl)methyl]-2-methylpentan-1-ol
CID 113441966
[1-[2-propyl-2-(sulfanylmethyl)pentyl]pyrrolidin-3-yl]methanol
CID 112629447
1-(2-ethylazepan-1-yl)-2-methylpentan-2-amine
CID 104690407
[1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol
CID 116638097
[1-[2-methyl-2-(propylaminomethyl)pentyl]pyrrolidin-2-yl]methanol
CID 62260314
[1-[2-(propylamino)ethyl]azepan-2-yl]methanol
CID 116637143
1-[1-[2-propyl-2-(sulfanylmethyl)pentyl]piperidin-4-yl]ethanol
CID 106839752
[1-(2-cyclohexylethyl)azepan-2-yl]methanol
CID 114192428
[1-(sulfanylmethyl)pyrrolidin-2-yl]methanol
CID 143677973
[1-(5-sulfanylpentyl)azepan-2-yl]methanol
CID 116640612

Frequently Asked Questions

What is the IUPAC name of [1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol?
The IUPAC name of [1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol (CID 116640621) is [1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol is CCCC(CS)(CCC)CN1CCCCCC1CO.
What is the InChIKey of [1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol?
The InChIKey is SISADTNYWQNDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NOS/c1-3-9-16(14-19,10-4-2)13-17-11-7-5-6-8-15(17)12-18/h15,18-19H,3-14H2,1-2H3.
What are the key properties of [1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol?
[1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol has a molecular weight of 287.51 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol is sourced from PubChem (CID 116640621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).