(3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile

C13H21F2NS — CID 138488621

IUPAC(3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile
SMILESCS(C)(C)CC1(C#N)C[C@H]2CC(F)(F)C[C@H]2C1
InChIInChI=1S/C13H21F2NS/c1-17(2,3)9-12(8-16)4-10-6-13(14,15)7-11(10)5-12/h10-11H,4-7,9H2,1-3H3/t10-,11+,12?
InChIKeyWKLAAERVSKRHAQ-FOSCPWQOSA-N
MW261.38 g/mol
LogP3.65
Rot. Bonds2

About (3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile

(3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile (PubChem CID 138488621) has the molecular formula C13H21F2NS and a molecular weight of 261.38 g/mol. Its IUPAC name is (3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile.

Molecular Properties

Compound Name(3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile
PubChem CID138488621
Molecular FormulaC13H21F2NS
Molecular Weight261.38 g/mol
Exact Mass261.14
IUPAC Name(3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile
SMILESCS(C)(C)CC1(C#N)C[C@H]2CC(F)(F)C[C@H]2C1
InChIInChI=1S/C13H21F2NS/c1-17(2,3)9-12(8-16)4-10-6-13(14,15)7-11(10)5-12/h10-11H,4-7,9H2,1-3H3/t10-,11+,12?
InChIKeyWKLAAERVSKRHAQ-FOSCPWQOSA-N
XLogP3.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile
CID 116627804
2-[2-(Trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile
CID 116627814

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile?
The IUPAC name of (3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile (CID 138488621) is (3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile.
What is the SMILES notation for (3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile?
The canonical SMILES for (3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile is CS(C)(C)CC1(C#N)C[C@H]2CC(F)(F)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile?
The InChIKey is WKLAAERVSKRHAQ-FOSCPWQOSA-N. The full InChI is InChI=1S/C13H21F2NS/c1-17(2,3)9-12(8-16)4-10-6-13(14,15)7-11(10)5-12/h10-11H,4-7,9H2,1-3H3/t10-,11+,12?.
What are the key properties of (3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile?
(3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile has a molecular weight of 261.38 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5,5-difluoro-2-[(trimethyl-λ4-sulfanyl)methyl]-1,3,3a,4,6,6a-hexahydropentalene-2-carbonitrile is sourced from PubChem (CID 138488621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).