1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone

C15H27NO2S2 — CID 124588083

IUPAC1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone
SMILESCS[C@H]1CCCCN(C(=O)CSC[C@@H]2CCCCO2)C1
InChIInChI=1S/C15H27NO2S2/c1-19-14-7-2-4-8-16(10-14)15(17)12-20-11-13-6-3-5-9-18-13/h13-14H,2-12H2,1H3/t13-,14-/m0/s1
InChIKeyOFMSEBZZCSWUBA-KBPBESRZSA-N
MW317.52 g/mol
LogP3.03
Rot. Bonds5

About 1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone

1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone (PubChem CID 124588083) has the molecular formula C15H27NO2S2 and a molecular weight of 317.52 g/mol. Its IUPAC name is 1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone
PubChem CID124588083
Molecular FormulaC15H27NO2S2
Molecular Weight317.52 g/mol
Exact Mass317.15
IUPAC Name1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone
SMILESCS[C@H]1CCCCN(C(=O)CSC[C@@H]2CCCCO2)C1
InChIInChI=1S/C15H27NO2S2/c1-19-14-7-2-4-8-16(10-14)15(17)12-20-11-13-6-3-5-9-18-13/h13-14H,2-12H2,1H3/t13-,14-/m0/s1
InChIKeyOFMSEBZZCSWUBA-KBPBESRZSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone with MolForge

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Related Compounds

1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone
CID 129358817
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone
CID 119638279
1-(4-aminopiperidin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119375866
N-(2-aminoethyl)-1-[2-(oxan-2-ylmethylsulfanyl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119481570
1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone
CID 155957890
1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119468814
1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119472660
2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid
CID 119350079
N-(2-amino-2-ethylbutyl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 119642821
2-cyclopentyl-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone
CID 100698504
N-[2-(cycloheptylamino)ethyl]-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride
CID 119620861
(2R)-2-(ethylsulfanylmethyl)oxane
CID 154221143

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone?
The IUPAC name of 1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone (CID 124588083) is 1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone?
The canonical SMILES for 1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone is CS[C@H]1CCCCN(C(=O)CSC[C@@H]2CCCCO2)C1.
What is the InChIKey of 1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone?
The InChIKey is OFMSEBZZCSWUBA-KBPBESRZSA-N. The full InChI is InChI=1S/C15H27NO2S2/c1-19-14-7-2-4-8-16(10-14)15(17)12-20-11-13-6-3-5-9-18-13/h13-14H,2-12H2,1H3/t13-,14-/m0/s1.
What are the key properties of 1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone?
1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone has a molecular weight of 317.52 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone is sourced from PubChem (CID 124588083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).