(5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile

C14H23NS — CID 155003830

IUPAC(5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile
SMILESC[C@H]1SC(C#N)CC1C1CCCCCCC1
InChIInChI=1S/C14H23NS/c1-11-14(9-13(10-15)16-11)12-7-5-3-2-4-6-8-12/h11-14H,2-9H2,1H3/t11-,13?,14?/m1/s1
InChIKeySOPHPTULZJAOKU-LMWSTFAQSA-N
MW237.41 g/mol
LogP4.38
Rot. Bonds1

About (5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile

(5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile (PubChem CID 155003830) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is (5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile.

Molecular Properties

Compound Name(5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile
PubChem CID155003830
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name(5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile
SMILESC[C@H]1SC(C#N)CC1C1CCCCCCC1
InChIInChI=1S/C14H23NS/c1-11-14(9-13(10-15)16-11)12-7-5-3-2-4-6-8-12/h11-14H,2-9H2,1H3/t11-,13?,14?/m1/s1
InChIKeySOPHPTULZJAOKU-LMWSTFAQSA-N
XLogP4.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methylcyclopropyl)cyclooctane
CID 19768877
thiane-2-carbonitrile
CID 71346030
5-cyclohexyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 59124996
(3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile
CID 129463002
(3R)-4-cyclohexylpyrrolidine-3-carbonitrile
CID 168982349
(2,4-dimethylcyclohexyl)cyclononane
CID 163705330
(2R)-2-methyl-1,3-thiazolidine-5-carbonitrile
CID 155003906
(2R)-thiolane-2-carbonitrile
CID 86312844
bis(2-cycloheptylthiepane);hydrate
CID 70353044
bicyclo[21.1.0]tetracosane
CID 123789596
bicyclo[11.1.0]tetradecane
CID 90981498
(1S,6R)-4-methyl-5-thiatricyclo[4.4.1.03,8]undecane
CID 146416671

Frequently Asked Questions

What is the IUPAC name of (5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile?
The IUPAC name of (5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile (CID 155003830) is (5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile.
What is the SMILES notation for (5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile?
The canonical SMILES for (5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile is C[C@H]1SC(C#N)CC1C1CCCCCCC1.
What is the InChIKey of (5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile?
The InChIKey is SOPHPTULZJAOKU-LMWSTFAQSA-N. The full InChI is InChI=1S/C14H23NS/c1-11-14(9-13(10-15)16-11)12-7-5-3-2-4-6-8-12/h11-14H,2-9H2,1H3/t11-,13?,14?/m1/s1.
What are the key properties of (5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile?
(5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile has a molecular weight of 237.41 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-cyclooctyl-5-methylthiolane-2-carbonitrile is sourced from PubChem (CID 155003830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).