4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol

C11H23NS — CID 144764550

IUPAC4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol
SMILESCCC(C)C(CCS)/N=C/C(C)C
InChIInChI=1S/C11H23NS/c1-5-10(4)11(6-7-13)12-8-9(2)3/h8-11,13H,5-7H2,1-4H3/b12-8+
InChIKeyGUHKHGCBBRBIGC-XYOKQWHBSA-N
MW201.38 g/mol
LogP3.45
Rot. Bonds6

About 4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol

4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol (PubChem CID 144764550) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol.

Molecular Properties

Compound Name4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol
PubChem CID144764550
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol
SMILESCCC(C)C(CCS)/N=C/C(C)C
InChIInChI=1S/C11H23NS/c1-5-10(4)11(6-7-13)12-8-9(2)3/h8-11,13H,5-7H2,1-4H3/b12-8+
InChIKeyGUHKHGCBBRBIGC-XYOKQWHBSA-N
XLogP3.45
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol?
The IUPAC name of 4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol (CID 144764550) is 4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol.
What is the SMILES notation for 4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol?
The canonical SMILES for 4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol is CCC(C)C(CCS)/N=C/C(C)C.
What is the InChIKey of 4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol?
The InChIKey is GUHKHGCBBRBIGC-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H23NS/c1-5-10(4)11(6-7-13)12-8-9(2)3/h8-11,13H,5-7H2,1-4H3/b12-8+.
What are the key properties of 4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol?
4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol has a molecular weight of 201.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylpropylideneamino)hexane-1-thiol is sourced from PubChem (CID 144764550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).