1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol

C11H23NOS — CID 106246359

IUPAC1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CN1CCCCCC1
InChIInChI=1S/C11H23NOS/c1-11(13,10-14-2)9-12-7-5-3-4-6-8-12/h13H,3-10H2,1-2H3
InChIKeyPWEVVLFKTCISDZ-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.98
Rot. Bonds4

About 1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol

1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 106246359) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID106246359
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CN1CCCCCC1
InChIInChI=1S/C11H23NOS/c1-11(13,10-14-2)9-12-7-5-3-4-6-8-12/h13H,3-10H2,1-2H3
InChIKeyPWEVVLFKTCISDZ-UHFFFAOYSA-N
XLogP1.98
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-1-(4-methylsulfanylpiperidin-1-yl)propan-2-ol
CID 130490428
(2R)-1-(azepan-1-yl)-3-butylsulfanylpropan-2-ol
CID 2255690
(2S)-1-(azepan-1-yl)-3-butylsulfanylpropan-2-ol
CID 2255692
1-(1-Azepanyl)-3-(butylthio)-2-propanol
CID 3859831
2-Methyl-1-(1,4-thiazepan-4-yl)propan-2-ol
CID 61419787
1-[Ethyl(6-sulfanylhexyl)amino]-2-methylpropan-2-ol
CID 80015953
2-Methyl-1-[methyl(6-sulfanylhexyl)amino]propan-2-ol
CID 80016561
2-Methyl-1-methylsulfanyl-3-piperidin-1-ylpropan-2-ol
CID 106246327
1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
CID 107271898
1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-2-ol
CID 107271919
3-[(7,7-Dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol
CID 107271920
3-[(3-Methylsulfanylazepan-1-yl)methyl]pentan-3-ol
CID 109993057

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol (CID 106246359) is 1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol is CSCC(C)(O)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is PWEVVLFKTCISDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-11(13,10-14-2)9-12-7-5-3-4-6-8-12/h13H,3-10H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol?
1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 217.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 106246359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).