1-(3-ethylsulfanylazepan-1-yl)butan-2-ol

C12H25NOS — CID 111117965

IUPAC1-(3-ethylsulfanylazepan-1-yl)butan-2-ol
SMILESCCSC1CCCCN(CC(O)CC)C1
InChIInChI=1S/C12H25NOS/c1-3-11(14)9-13-8-6-5-7-12(10-13)15-4-2/h11-12,14H,3-10H2,1-2H3
InChIKeyWXADNPOFCDECPT-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.36
Rot. Bonds5

About 1-(3-ethylsulfanylazepan-1-yl)butan-2-ol

1-(3-ethylsulfanylazepan-1-yl)butan-2-ol (PubChem CID 111117965) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 1-(3-ethylsulfanylazepan-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-(3-ethylsulfanylazepan-1-yl)butan-2-ol
PubChem CID111117965
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name1-(3-ethylsulfanylazepan-1-yl)butan-2-ol
SMILESCCSC1CCCCN(CC(O)CC)C1
InChIInChI=1S/C12H25NOS/c1-3-11(14)9-13-8-6-5-7-12(10-13)15-4-2/h11-12,14H,3-10H2,1-2H3
InChIKeyWXADNPOFCDECPT-UHFFFAOYSA-N
XLogP2.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one
CID 111117968
1-(azonan-1-yl)butan-2-ol
CID 130671766
1-(3-piperidin-1-ylpyrrolidin-1-yl)butan-2-ol
CID 63170952
1-[(2R)-2-hydroxybutyl]-N,N-dimethylpiperidine-3-carboxamide
CID 111487608
1-(3-ethylpyrrolidin-1-yl)butan-2-ol
CID 115688740
ethyl 1-(2-hydroxybutyl)piperidine-3-carboxylate
CID 60885528
1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol
CID 115300562
(2R)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-ol
CID 130161382
(2R)-1-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]butan-2-ol
CID 111487950
methyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate
CID 95623030
1-(4-amino-3-ethylpiperidin-1-yl)butan-2-ol
CID 81458861
ethylsulfanylcycloheptane
CID 67666697

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylazepan-1-yl)butan-2-ol?
The IUPAC name of 1-(3-ethylsulfanylazepan-1-yl)butan-2-ol (CID 111117965) is 1-(3-ethylsulfanylazepan-1-yl)butan-2-ol.
What is the SMILES notation for 1-(3-ethylsulfanylazepan-1-yl)butan-2-ol?
The canonical SMILES for 1-(3-ethylsulfanylazepan-1-yl)butan-2-ol is CCSC1CCCCN(CC(O)CC)C1.
What is the InChIKey of 1-(3-ethylsulfanylazepan-1-yl)butan-2-ol?
The InChIKey is WXADNPOFCDECPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-3-11(14)9-13-8-6-5-7-12(10-13)15-4-2/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 1-(3-ethylsulfanylazepan-1-yl)butan-2-ol?
1-(3-ethylsulfanylazepan-1-yl)butan-2-ol has a molecular weight of 231.40 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylazepan-1-yl)butan-2-ol is sourced from PubChem (CID 111117965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).