1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine

C10H18ClF6NO5S3 — CID 126660463

IUPAC1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
SMILESCS(C)(Cl)CCOCC(N)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H18ClF6NO5S3/c1-24(2,11)4-3-23-6-7(18)5-8(25(19,20)9(12,13)14)26(21,22)10(15,16)17/h7-8H,3-6,18H2,1-2H3
InChIKeyBJGANYAMDPFSHC-UHFFFAOYSA-N
MW477.90 g/mol
LogP2.13
Rot. Bonds9

About 1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine

1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine (PubChem CID 126660463) has the molecular formula C10H18ClF6NO5S3 and a molecular weight of 477.90 g/mol. Its IUPAC name is 1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine.

Molecular Properties

Compound Name1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
PubChem CID126660463
Molecular FormulaC10H18ClF6NO5S3
Molecular Weight477.90 g/mol
Exact Mass476.99
IUPAC Name1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
SMILESCS(C)(Cl)CCOCC(N)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H18ClF6NO5S3/c1-24(2,11)4-3-23-6-7(18)5-8(25(19,20)9(12,13)14)26(21,22)10(15,16)17/h7-8H,3-6,18H2,1-2H3
InChIKeyBJGANYAMDPFSHC-UHFFFAOYSA-N
XLogP2.13
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 88530658
CID 88530658
CID 126660355
CID 126660355
CID 126660464
CID 126660464
CID 126660477
CID 126660477
CID 126660479
CID 126660479
CID 103214794
CID 103214794
CID 103474801
CID 103474801
CID 103474900
CID 103474900

Frequently Asked Questions

What is the IUPAC name of 1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
The IUPAC name of 1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine (CID 126660463) is 1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine.
What is the SMILES notation for 1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
The canonical SMILES for 1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine is CS(C)(Cl)CCOCC(N)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
The InChIKey is BJGANYAMDPFSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClF6NO5S3/c1-24(2,11)4-3-23-6-7(18)5-8(25(19,20)9(12,13)14)26(21,22)10(15,16)17/h7-8H,3-6,18H2,1-2H3.
What are the key properties of 1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine has a molecular weight of 477.90 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[chloro(dimethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine is sourced from PubChem (CID 126660463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).