2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol

C15H31NS — CID 104692967

IUPAC2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol
SMILESCCC1CCCCCN1CC(CC)(CC)CS
InChIInChI=1S/C15H31NS/c1-4-14-10-8-7-9-11-16(14)12-15(5-2,6-3)13-17/h14,17H,4-13H2,1-3H3
InChIKeyWWUULJRHUYMPLO-UHFFFAOYSA-N
MW257.49 g/mol
LogP4.38
Rot. Bonds6

About 2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol

2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol (PubChem CID 104692967) has the molecular formula C15H31NS and a molecular weight of 257.49 g/mol. Its IUPAC name is 2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol.

Molecular Properties

Compound Name2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol
PubChem CID104692967
Molecular FormulaC15H31NS
Molecular Weight257.49 g/mol
Exact Mass257.22
IUPAC Name2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol
SMILESCCC1CCCCCN1CC(CC)(CC)CS
InChIInChI=1S/C15H31NS/c1-4-14-10-8-7-9-11-16(14)12-15(5-2,6-3)13-17/h14,17H,4-13H2,1-3H3
InChIKeyWWUULJRHUYMPLO-UHFFFAOYSA-N
XLogP4.38
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]butan-1-amine
CID 104690375
2-ethyl-2-[(2-ethylpyrrolidin-1-yl)methyl]butan-1-amine
CID 62278340
[1-[2-propyl-2-(sulfanylmethyl)pentyl]azepan-2-yl]methanol
CID 116640621
1-(2-ethylazepan-1-yl)-2-methylpentan-2-amine
CID 104690407
1,2-diethylpiperidine
CID 19604037
3-(2-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-ol
CID 62271835
2-[(2-ethylazepan-1-yl)methyl]-2-methylpentan-1-ol
CID 113441966
2-(ethylamino)-3-(2-ethylpiperidin-1-yl)-2-methylpropan-1-ol
CID 64798507
2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal
CID 104691907
1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane
CID 65003407
3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 104691653
2-(cyclopropylamino)-3-(2-ethylpiperidin-1-yl)-2-methylpropan-1-ol
CID 64796361

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol?
The IUPAC name of 2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol (CID 104692967) is 2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol.
What is the SMILES notation for 2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol?
The canonical SMILES for 2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol is CCC1CCCCCN1CC(CC)(CC)CS.
What is the InChIKey of 2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol?
The InChIKey is WWUULJRHUYMPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NS/c1-4-14-10-8-7-9-11-16(14)12-15(5-2,6-3)13-17/h14,17H,4-13H2,1-3H3.
What are the key properties of 2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol?
2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol has a molecular weight of 257.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol is sourced from PubChem (CID 104692967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).