2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine

C12H27NS — CID 134333006

IUPAC2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine
SMILESC=C(CCC)S(C)(C)C(CN)C(C)C
InChIInChI=1S/C12H27NS/c1-7-8-11(4)14(5,6)12(9-13)10(2)3/h10,12H,4,7-9,13H2,1-3,5-6H3
InChIKeyPGGQJUVAGSKPKD-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.35
Rot. Bonds6

About 2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine

2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine (PubChem CID 134333006) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is 2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine
PubChem CID134333006
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine
SMILESC=C(CCC)S(C)(C)C(CN)C(C)C
InChIInChI=1S/C12H27NS/c1-7-8-11(4)14(5,6)12(9-13)10(2)3/h10,12H,4,7-9,13H2,1-3,5-6H3
InChIKeyPGGQJUVAGSKPKD-UHFFFAOYSA-N
XLogP3.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine?
The IUPAC name of 2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine (CID 134333006) is 2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine is C=C(CCC)S(C)(C)C(CN)C(C)C.
What is the InChIKey of 2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine?
The InChIKey is PGGQJUVAGSKPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-7-8-11(4)14(5,6)12(9-13)10(2)3/h10,12H,4,7-9,13H2,1-3,5-6H3.
What are the key properties of 2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine?
2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine has a molecular weight of 217.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(pent-1-en-2-yl)-λ4-sulfanyl]-3-methylbutan-1-amine is sourced from PubChem (CID 134333006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).