N-butan-2-yl-N-methylsulfanylbutan-2-amine

C9H21NS — CID 88988559

IUPACN-butan-2-yl-N-methylsulfanylbutan-2-amine
SMILESCCC(C)N(SC)C(C)CC
InChIInChI=1S/C9H21NS/c1-6-8(3)10(11-5)9(4)7-2/h8-9H,6-7H2,1-5H3
InChIKeyCYSIDQDGFLQPAS-UHFFFAOYSA-N
MW175.34 g/mol
LogP3.16
Rot. Bonds5

About N-butan-2-yl-N-methylsulfanylbutan-2-amine

N-butan-2-yl-N-methylsulfanylbutan-2-amine (PubChem CID 88988559) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is N-butan-2-yl-N-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-butan-2-yl-N-methylsulfanylbutan-2-amine
PubChem CID88988559
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC NameN-butan-2-yl-N-methylsulfanylbutan-2-amine
SMILESCCC(C)N(SC)C(C)CC
InChIInChI=1S/C9H21NS/c1-6-8(3)10(11-5)9(4)7-2/h8-9H,6-7H2,1-5H3
InChIKeyCYSIDQDGFLQPAS-UHFFFAOYSA-N
XLogP3.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-methylsulfanylbutan-2-amine?
The IUPAC name of N-butan-2-yl-N-methylsulfanylbutan-2-amine (CID 88988559) is N-butan-2-yl-N-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-butan-2-yl-N-methylsulfanylbutan-2-amine?
The canonical SMILES for N-butan-2-yl-N-methylsulfanylbutan-2-amine is CCC(C)N(SC)C(C)CC.
What is the InChIKey of N-butan-2-yl-N-methylsulfanylbutan-2-amine?
The InChIKey is CYSIDQDGFLQPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-6-8(3)10(11-5)9(4)7-2/h8-9H,6-7H2,1-5H3.
What are the key properties of N-butan-2-yl-N-methylsulfanylbutan-2-amine?
N-butan-2-yl-N-methylsulfanylbutan-2-amine has a molecular weight of 175.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-methylsulfanylbutan-2-amine is sourced from PubChem (CID 88988559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).