3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol

C13H25NOS — CID 115732714

IUPAC3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol
SMILESCC1(C)CCCC(NCC2(O)CCSC2)C1
InChIInChI=1S/C13H25NOS/c1-12(2)5-3-4-11(8-12)14-9-13(15)6-7-16-10-13/h11,14-15H,3-10H2,1-2H3
InChIKeyPECRMTJHOXWDNF-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.41
Rot. Bonds3

About 3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol

3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol (PubChem CID 115732714) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol
PubChem CID115732714
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol
SMILESCC1(C)CCCC(NCC2(O)CCSC2)C1
InChIInChI=1S/C13H25NOS/c1-12(2)5-3-4-11(8-12)14-9-13(15)6-7-16-10-13/h11,14-15H,3-10H2,1-2H3
InChIKeyPECRMTJHOXWDNF-UHFFFAOYSA-N
XLogP2.41
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol
CID 115672584
3-[[(3-ethylcyclohexyl)amino]methyl]thiolan-3-ol
CID 111629673
[1-[[(3,3-dimethylcyclohexyl)amino]methyl]cyclohexyl]methanol
CID 81435372
3-[(1-cyclopentylethylamino)methyl]thiolan-3-ol
CID 115726349
(1S)-N-(cyclopropylmethyl)-3,3-dimethylcyclohexan-1-amine
CID 95371246
3,3-dimethyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]cyclohexan-1-amine
CID 79353545
(2R)-1-[(3,3-dimethylcyclohexyl)amino]propan-2-ol
CID 103884227
3,3-dimethyl-N-[(1-methylsulfanylcyclohexyl)methyl]cyclohexan-1-amine
CID 114115978
(3S)-3-[[[(1S,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol
CID 99854347
3-methyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol
CID 65116501
1-[[(4,4-dimethylcycloheptyl)amino]methyl]-4-ethylcyclohexan-1-ol
CID 65116174
1-[[(3,3-dimethylcyclopentyl)amino]methyl]-3-methylcyclohexan-1-amine
CID 114547425

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol?
The IUPAC name of 3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol (CID 115732714) is 3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol.
What is the SMILES notation for 3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol?
The canonical SMILES for 3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol is CC1(C)CCCC(NCC2(O)CCSC2)C1.
What is the InChIKey of 3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol?
The InChIKey is PECRMTJHOXWDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-12(2)5-3-4-11(8-12)14-9-13(15)6-7-16-10-13/h11,14-15H,3-10H2,1-2H3.
What are the key properties of 3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol?
3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol has a molecular weight of 243.42 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,3-dimethylcyclohexyl)amino]methyl]thiolan-3-ol is sourced from PubChem (CID 115732714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).