4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine

C13H27NS — CID 166808574

IUPAC4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine
SMILESC=C(CSCCC(C)NC(C)C)C(C)C
InChIInChI=1S/C13H27NS/c1-10(2)12(5)9-15-8-7-13(6)14-11(3)4/h10-11,13-14H,5,7-9H2,1-4,6H3
InChIKeySUYLFGHMTPWLPU-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.71
Rot. Bonds8

About 4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine

4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine (PubChem CID 166808574) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine.

Molecular Properties

Compound Name4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine
PubChem CID166808574
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine
SMILESC=C(CSCCC(C)NC(C)C)C(C)C
InChIInChI=1S/C13H27NS/c1-10(2)12(5)9-15-8-7-13(6)14-11(3)4/h10-11,13-14H,5,7-9H2,1-4,6H3
InChIKeySUYLFGHMTPWLPU-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine?
The IUPAC name of 4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine (CID 166808574) is 4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine.
What is the SMILES notation for 4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine?
The canonical SMILES for 4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine is C=C(CSCCC(C)NC(C)C)C(C)C.
What is the InChIKey of 4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine?
The InChIKey is SUYLFGHMTPWLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-10(2)12(5)9-15-8-7-13(6)14-11(3)4/h10-11,13-14H,5,7-9H2,1-4,6H3.
What are the key properties of 4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine?
4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine has a molecular weight of 229.43 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbutan-2-amine is sourced from PubChem (CID 166808574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).