2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile

C10H14F3NO2S2 — CID 151301734

IUPAC2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESN#CC(C1CCCCS1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H14F3NO2S2/c11-10(12,13)4-6-18(15,16)9(7-14)8-3-1-2-5-17-8/h8-9H,1-6H2
InChIKeyOCOHRVWWUVKIOR-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.53
Rot. Bonds4

About 2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile

2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (PubChem CID 151301734) has the molecular formula C10H14F3NO2S2 and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
PubChem CID151301734
Molecular FormulaC10H14F3NO2S2
Molecular Weight301.36 g/mol
Exact Mass301.04
IUPAC Name2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESN#CC(C1CCCCS1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H14F3NO2S2/c11-10(12,13)4-6-18(15,16)9(7-14)8-3-1-2-5-17-8/h8-9H,1-6H2
InChIKeyOCOHRVWWUVKIOR-UHFFFAOYSA-N
XLogP2.53
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The IUPAC name of 2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (CID 151301734) is 2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The canonical SMILES for 2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile is N#CC(C1CCCCS1)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The InChIKey is OCOHRVWWUVKIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO2S2/c11-10(12,13)4-6-18(15,16)9(7-14)8-3-1-2-5-17-8/h8-9H,1-6H2.
What are the key properties of 2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile has a molecular weight of 301.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile is sourced from PubChem (CID 151301734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).