1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile

C15H23NO3S — CID 68685487

IUPAC1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile
SMILESN#CC1(C(O)C2CC2)CCC(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C15H23NO3S/c16-10-15(14(17)12-3-4-12)7-5-13(6-8-15)20(18,19)9-11-1-2-11/h11-14,17H,1-9H2
InChIKeyTURMCTIVPMGDQV-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.03
Rot. Bonds5

About 1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile

1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile (PubChem CID 68685487) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile
PubChem CID68685487
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile
SMILESN#CC1(C(O)C2CC2)CCC(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C15H23NO3S/c16-10-15(14(17)12-3-4-12)7-5-13(6-8-15)20(18,19)9-11-1-2-11/h11-14,17H,1-9H2
InChIKeyTURMCTIVPMGDQV-UHFFFAOYSA-N
XLogP2.03
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile (CID 68685487) is 1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile is N#CC1(C(O)C2CC2)CCC(S(=O)(=O)CC2CC2)CC1.
What is the InChIKey of 1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile?
The InChIKey is TURMCTIVPMGDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c16-10-15(14(17)12-3-4-12)7-5-13(6-8-15)20(18,19)9-11-1-2-11/h11-14,17H,1-9H2.
What are the key properties of 1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile?
1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile has a molecular weight of 297.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 68685487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).