1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine

C12H27NS — CID 64614447

IUPAC1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine
SMILESCCNC(CSC(C)CC)C(C)(C)C
InChIInChI=1S/C12H27NS/c1-7-10(3)14-9-11(13-8-2)12(4,5)6/h10-11,13H,7-9H2,1-6H3
InChIKeyDTNVGYUQZANFDN-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.54
Rot. Bonds6

About 1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine

1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine (PubChem CID 64614447) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine
PubChem CID64614447
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine
SMILESCCNC(CSC(C)CC)C(C)(C)C
InChIInChI=1S/C12H27NS/c1-7-10(3)14-9-11(13-8-2)12(4,5)6/h10-11,13H,7-9H2,1-6H3
InChIKeyDTNVGYUQZANFDN-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine?
The IUPAC name of 1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine (CID 64614447) is 1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine?
The canonical SMILES for 1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine is CCNC(CSC(C)CC)C(C)(C)C.
What is the InChIKey of 1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine?
The InChIKey is DTNVGYUQZANFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-7-10(3)14-9-11(13-8-2)12(4,5)6/h10-11,13H,7-9H2,1-6H3.
What are the key properties of 1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine?
1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine has a molecular weight of 217.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 64614447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).