4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine

C12H27NS — CID 107763350

IUPAC4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine
SMILESCCCNC(C)CCSC(C)C(C)C
InChIInChI=1S/C12H27NS/c1-6-8-13-11(4)7-9-14-12(5)10(2)3/h10-13H,6-9H2,1-5H3
InChIKeyWGRHKFRPUJFMCJ-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.54
Rot. Bonds8

About 4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine

4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine (PubChem CID 107763350) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is 4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine
PubChem CID107763350
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine
SMILESCCCNC(C)CCSC(C)C(C)C
InChIInChI=1S/C12H27NS/c1-6-8-13-11(4)7-9-14-12(5)10(2)3/h10-13H,6-9H2,1-5H3
InChIKeyWGRHKFRPUJFMCJ-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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 4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine?
The IUPAC name of 4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine (CID 107763350) is 4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine.
What is the SMILES notation for 4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine?
The canonical SMILES for 4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine is CCCNC(C)CCSC(C)C(C)C.
What is the InChIKey of 4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine?
The InChIKey is WGRHKFRPUJFMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-6-8-13-11(4)7-9-14-12(5)10(2)3/h10-13H,6-9H2,1-5H3.
What are the key properties of 4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine?
4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine has a molecular weight of 217.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine is sourced from PubChem (CID 107763350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).