(2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol

C14H28S — CID 174108762

IUPAC(2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol
SMILESC[C@@H]1CCCCCCC[C@]1(C)[C@@H](C)CS
InChIInChI=1S/C14H28S/c1-12-9-7-5-4-6-8-10-14(12,3)13(2)11-15/h12-13,15H,4-11H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyGEEXFEGVKZAROG-RDBSUJKOSA-N
MW228.44 g/mol
LogP4.94
Rot. Bonds2

About (2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol

(2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol (PubChem CID 174108762) has the molecular formula C14H28S and a molecular weight of 228.44 g/mol. Its IUPAC name is (2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol.

Molecular Properties

Compound Name(2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol
PubChem CID174108762
Molecular FormulaC14H28S
Molecular Weight228.44 g/mol
Exact Mass228.19
IUPAC Name(2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol
SMILESC[C@@H]1CCCCCCC[C@]1(C)[C@@H](C)CS
InChIInChI=1S/C14H28S/c1-12-9-7-5-4-6-8-10-14(12,3)13(2)11-15/h12-13,15H,4-11H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyGEEXFEGVKZAROG-RDBSUJKOSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dicyclohexylbutyl)-1,2-dimethylcyclohexane
CID 20541016
1-[1-(1,2-dimethylcyclohexyl)propyl]-1,3-dimethylcyclohexane
CID 175121766
1,1,2-trimethylcycloundecane
CID 544748
1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid
CID 175425257
1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate
CID 173347231
2-methyl-1-pentan-2-ylcyclohexan-1-amine
CID 107892270
2-methyl-1-propan-2-ylcyclohexan-1-ol
CID 19833595
methanol;1,1,2-trimethylcyclohexane
CID 70292509
CID 173459900
CID 173459900
1,1-dibromo-2-methylcycloheptane
CID 70854356
1-(1-hydroxypropan-2-yl)-2-methylcyclohexane-1-carbaldehyde
CID 131068991
(2R)-1-N-(1,2-dimethylcyclohexyl)propane-1,2-diamine
CID 130698780

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol?
The IUPAC name of (2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol (CID 174108762) is (2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol.
What is the SMILES notation for (2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol?
The canonical SMILES for (2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol is C[C@@H]1CCCCCCC[C@]1(C)[C@@H](C)CS.
What is the InChIKey of (2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol?
The InChIKey is GEEXFEGVKZAROG-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H28S/c1-12-9-7-5-4-6-8-10-14(12,3)13(2)11-15/h12-13,15H,4-11H2,1-3H3/t12-,13+,14+/m1/s1.
What are the key properties of (2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol?
(2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol has a molecular weight of 228.44 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2R)-1,2-dimethylcyclononyl]propane-1-thiol is sourced from PubChem (CID 174108762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).