1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine

C7H17NS2 — CID 12542360

IUPAC1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine
SMILESCCSC(SCC)N(C)C
InChIInChI=1S/C7H17NS2/c1-5-9-7(8(3)4)10-6-2/h7H,5-6H2,1-4H3
InChIKeyXRQLKMQFSLCAFN-UHFFFAOYSA-N
MW179.35 g/mol
LogP2.34
Rot. Bonds5

About 1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine

1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine (PubChem CID 12542360) has the molecular formula C7H17NS2 and a molecular weight of 179.35 g/mol. Its IUPAC name is 1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine
PubChem CID12542360
Molecular FormulaC7H17NS2
Molecular Weight179.35 g/mol
Exact Mass179.08
IUPAC Name1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine
SMILESCCSC(SCC)N(C)C
InChIInChI=1S/C7H17NS2/c1-5-9-7(8(3)4)10-6-2/h7H,5-6H2,1-4H3
InChIKeyXRQLKMQFSLCAFN-UHFFFAOYSA-N
XLogP2.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.35
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine?
The IUPAC name of 1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine (CID 12542360) is 1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine?
The canonical SMILES for 1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine is CCSC(SCC)N(C)C.
What is the InChIKey of 1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine?
The InChIKey is XRQLKMQFSLCAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NS2/c1-5-9-7(8(3)4)10-6-2/h7H,5-6H2,1-4H3.
What are the key properties of 1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine?
1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine has a molecular weight of 179.35 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(ethylsulfanyl)-N,N-dimethylmethanamine is sourced from PubChem (CID 12542360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).