3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol

C12H23NOS — CID 115672584

IUPAC3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol
SMILESCC1CCCC(NCC2(O)CCSC2)C1
InChIInChI=1S/C12H23NOS/c1-10-3-2-4-11(7-10)13-8-12(14)5-6-15-9-12/h10-11,13-14H,2-9H2,1H3
InChIKeyQFWJURQESSLNHT-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.02
Rot. Bonds3

About 3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol

3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol (PubChem CID 115672584) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol
PubChem CID115672584
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol
SMILESCC1CCCC(NCC2(O)CCSC2)C1
InChIInChI=1S/C12H23NOS/c1-10-3-2-4-11(7-10)13-8-12(14)5-6-15-9-12/h10-11,13-14H,2-9H2,1H3
InChIKeyQFWJURQESSLNHT-UHFFFAOYSA-N
XLogP2.02
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3-ethylcyclohexyl)amino]methyl]thiolan-3-ol
CID 111629673
1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea
CID 111618578
(3S)-3-[[[(1S,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol
CID 99854347
3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol
CID 115732714
1-[[(3-methylcyclopentyl)amino]methyl]cyclohexan-1-ol
CID 65107657
3-methyl-N-[(1-methylcyclopropyl)methyl]cyclohexan-1-amine
CID 103724489
1-[(cyclobutylamino)methyl]-4-methylcyclohexan-1-ol
CID 65115377
N-[(1-ethylcyclopropyl)methyl]-3-methylcyclohexan-1-amine;hydrochloride
CID 115680355
3-[(1-cyclopentylethylamino)methyl]thiolan-3-ol
CID 115726349
3-methyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol
CID 65116501
1-[[(3-ethylcyclohexyl)amino]methyl]-4-methylcyclohexan-1-ol
CID 65115804
4-methyl-1-[(thian-4-ylamino)methyl]cyclohexan-1-ol
CID 65117892

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol?
The IUPAC name of 3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol (CID 115672584) is 3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol.
What is the SMILES notation for 3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol?
The canonical SMILES for 3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol is CC1CCCC(NCC2(O)CCSC2)C1.
What is the InChIKey of 3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol?
The InChIKey is QFWJURQESSLNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-10-3-2-4-11(7-10)13-8-12(14)5-6-15-9-12/h10-11,13-14H,2-9H2,1H3.
What are the key properties of 3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol?
3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol has a molecular weight of 229.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol is sourced from PubChem (CID 115672584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).