N-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine

C12H25NS — CID 134469077

IUPACN-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine
SMILESC=C(C(C)C)N(SCCCC)C(C)C
InChIInChI=1S/C12H25NS/c1-7-8-9-14-13(11(4)5)12(6)10(2)3/h10-11H,6-9H2,1-5H3
InChIKeyUDQWZOAJSWCPBL-UHFFFAOYSA-N
MW215.41 g/mol
LogP4.31
Rot. Bonds7

About N-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine

N-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine (PubChem CID 134469077) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is N-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine.

Molecular Properties

Compound NameN-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine
PubChem CID134469077
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC NameN-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine
SMILESC=C(C(C)C)N(SCCCC)C(C)C
InChIInChI=1S/C12H25NS/c1-7-8-9-14-13(11(4)5)12(6)10(2)3/h10-11H,6-9H2,1-5H3
InChIKeyUDQWZOAJSWCPBL-UHFFFAOYSA-N
XLogP4.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine?
The IUPAC name of N-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine (CID 134469077) is N-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine.
What is the SMILES notation for N-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine?
The canonical SMILES for N-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine is C=C(C(C)C)N(SCCCC)C(C)C.
What is the InChIKey of N-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine?
The InChIKey is UDQWZOAJSWCPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-7-8-9-14-13(11(4)5)12(6)10(2)3/h10-11H,6-9H2,1-5H3.
What are the key properties of N-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine?
N-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine has a molecular weight of 215.41 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine is sourced from PubChem (CID 134469077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).