1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile

C13H21NOS — CID 107133776

IUPAC1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C(O)C2CCSC2)CC1
InChIInChI=1S/C13H21NOS/c1-10-2-5-13(9-14,6-3-10)12(15)11-4-7-16-8-11/h10-12,15H,2-8H2,1H3
InChIKeyLYCHGJNATDNIDO-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.82
Rot. Bonds2

About 1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile

1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile (PubChem CID 107133776) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile
PubChem CID107133776
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C(O)C2CCSC2)CC1
InChIInChI=1S/C13H21NOS/c1-10-2-5-13(9-14,6-3-10)12(15)11-4-7-16-8-11/h10-12,15H,2-8H2,1H3
InChIKeyLYCHGJNATDNIDO-UHFFFAOYSA-N
XLogP2.82
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxyethyl)-4-methylcyclohexane-1-carbonitrile
CID 79133151
1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile
CID 79127641
4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile
CID 79137065
2-chloro-2-(thiolan-3-yl)acetonitrile
CID 107133436
4-[cyclopropyl(hydroxy)methyl]oxane-4-carbonitrile
CID 79132653
[1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol
CID 107133817
1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79128745
1-[cyclopentyl(hydroxy)methyl]cyclobutane-1-carbonitrile
CID 79132459
[1-(aminomethyl)-3-methylcyclohexyl]-(thiolan-3-yl)methanol
CID 107133800
1-(1-hydroxy-2,2-dimethylpropyl)-3-methylcyclopentane-1-carbonitrile
CID 79132598
1,4-dithian-2-yl-(4-methylcyclohexyl)methanol
CID 79973457
1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 79137432

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile (CID 107133776) is 1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)(C(O)C2CCSC2)CC1.
What is the InChIKey of 1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile?
The InChIKey is LYCHGJNATDNIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-10-2-5-13(9-14,6-3-10)12(15)11-4-7-16-8-11/h10-12,15H,2-8H2,1H3.
What are the key properties of 1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile?
1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile has a molecular weight of 239.38 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 107133776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).