(3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol

C13H25NOS — CID 99854345

IUPAC(3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol
SMILESC[C@H]1CC[C@@H](NC[C@@]2(O)CCSC2)[C@@H](C)C1
InChIInChI=1S/C13H25NOS/c1-10-3-4-12(11(2)7-10)14-8-13(15)5-6-16-9-13/h10-12,14-15H,3-9H2,1-2H3/t10-,11-,12+,13-/m0/s1
InChIKeyUOVYKBYSDHCBEG-RVMXOQNASA-N
MW243.42 g/mol
LogP2.27
Rot. Bonds3

About (3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol

(3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol (PubChem CID 99854345) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is (3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name(3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol
PubChem CID99854345
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name(3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol
SMILESC[C@H]1CC[C@@H](NC[C@@]2(O)CCSC2)[C@@H](C)C1
InChIInChI=1S/C13H25NOS/c1-10-3-4-12(11(2)7-10)14-8-13(15)5-6-16-9-13/h10-12,14-15H,3-9H2,1-2H3/t10-,11-,12+,13-/m0/s1
InChIKeyUOVYKBYSDHCBEG-RVMXOQNASA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol?
The IUPAC name of (3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol (CID 99854345) is (3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol.
What is the SMILES notation for (3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol?
The canonical SMILES for (3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol is C[C@H]1CC[C@@H](NC[C@@]2(O)CCSC2)[C@@H](C)C1.
What is the InChIKey of (3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol?
The InChIKey is UOVYKBYSDHCBEG-RVMXOQNASA-N. The full InChI is InChI=1S/C13H25NOS/c1-10-3-4-12(11(2)7-10)14-8-13(15)5-6-16-9-13/h10-12,14-15H,3-9H2,1-2H3/t10-,11-,12+,13-/m0/s1.
What are the key properties of (3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol?
(3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol has a molecular weight of 243.42 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol is sourced from PubChem (CID 99854345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).