6-butan-2-ylsulfanyl-N-ethylhexan-3-amine

C12H27NS — CID 106808180

IUPAC6-butan-2-ylsulfanyl-N-ethylhexan-3-amine
SMILESCCNC(CC)CCCSC(C)CC
InChIInChI=1S/C12H27NS/c1-5-11(4)14-10-8-9-12(6-2)13-7-3/h11-13H,5-10H2,1-4H3
InChIKeyPTMPGPUTYUTNHR-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.69
Rot. Bonds9

About 6-butan-2-ylsulfanyl-N-ethylhexan-3-amine

6-butan-2-ylsulfanyl-N-ethylhexan-3-amine (PubChem CID 106808180) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is 6-butan-2-ylsulfanyl-N-ethylhexan-3-amine.

Molecular Properties

Compound Name6-butan-2-ylsulfanyl-N-ethylhexan-3-amine
PubChem CID106808180
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name6-butan-2-ylsulfanyl-N-ethylhexan-3-amine
SMILESCCNC(CC)CCCSC(C)CC
InChIInChI=1S/C12H27NS/c1-5-11(4)14-10-8-9-12(6-2)13-7-3/h11-13H,5-10H2,1-4H3
InChIKeyPTMPGPUTYUTNHR-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylsulfanyl-N-ethylhexan-3-amine?
The IUPAC name of 6-butan-2-ylsulfanyl-N-ethylhexan-3-amine (CID 106808180) is 6-butan-2-ylsulfanyl-N-ethylhexan-3-amine.
What is the SMILES notation for 6-butan-2-ylsulfanyl-N-ethylhexan-3-amine?
The canonical SMILES for 6-butan-2-ylsulfanyl-N-ethylhexan-3-amine is CCNC(CC)CCCSC(C)CC.
What is the InChIKey of 6-butan-2-ylsulfanyl-N-ethylhexan-3-amine?
The InChIKey is PTMPGPUTYUTNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-5-11(4)14-10-8-9-12(6-2)13-7-3/h11-13H,5-10H2,1-4H3.
What are the key properties of 6-butan-2-ylsulfanyl-N-ethylhexan-3-amine?
6-butan-2-ylsulfanyl-N-ethylhexan-3-amine has a molecular weight of 217.42 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylsulfanyl-N-ethylhexan-3-amine is sourced from PubChem (CID 106808180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).