1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine

C9H21NS — CID 91111647

IUPAC1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine
SMILESCC(C)C(C)CSCN(C)C
InChIInChI=1S/C9H21NS/c1-8(2)9(3)6-11-7-10(4)5/h8-9H,6-7H2,1-5H3
InChIKeyXDUPCPMJEBXYPS-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.53
Rot. Bonds5

About 1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine

1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine (PubChem CID 91111647) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is 1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine
PubChem CID91111647
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Name1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine
SMILESCC(C)C(C)CSCN(C)C
InChIInChI=1S/C9H21NS/c1-8(2)9(3)6-11-7-10(4)5/h8-9H,6-7H2,1-5H3
InChIKeyXDUPCPMJEBXYPS-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine (CID 91111647) is 1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine is CC(C)C(C)CSCN(C)C.
What is the InChIKey of 1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine?
The InChIKey is XDUPCPMJEBXYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-8(2)9(3)6-11-7-10(4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine?
1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine has a molecular weight of 175.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbutylsulfanyl)-N,N-dimethylmethanamine is sourced from PubChem (CID 91111647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).