1-butylsulfinylhexan-1-imine

C10H21NOS — CID 175288725

IUPAC1-butylsulfinylhexan-1-imine
SMILES[H]/N=C(\CCCCC)S(=O)CCCC
InChIInChI=1S/C10H21NOS/c1-3-5-7-8-10(11)13(12)9-6-4-2/h11H,3-9H2,1-2H3/b11-10+
InChIKeyZZIZYWYXZPZDDU-ZHACJKMWSA-N
MW203.35 g/mol
LogP3.09
Rot. Bonds7

About 1-butylsulfinylhexan-1-imine

1-butylsulfinylhexan-1-imine (PubChem CID 175288725) has the molecular formula C10H21NOS and a molecular weight of 203.35 g/mol. Its IUPAC name is 1-butylsulfinylhexan-1-imine.

Molecular Properties

Compound Name1-butylsulfinylhexan-1-imine
PubChem CID175288725
Molecular FormulaC10H21NOS
Molecular Weight203.35 g/mol
Exact Mass203.13
IUPAC Name1-butylsulfinylhexan-1-imine
SMILES[H]/N=C(\CCCCC)S(=O)CCCC
InChIInChI=1S/C10H21NOS/c1-3-5-7-8-10(11)13(12)9-6-4-2/h11H,3-9H2,1-2H3/b11-10+
InChIKeyZZIZYWYXZPZDDU-ZHACJKMWSA-N
XLogP3.09
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 11105912
CID 11105912
2-iminotetradecane-1-thiol
CID 167079244
3-iminododecan-1-ol
CID 57239624
2-iminohexadecanal
CID 142761147
heptanimidoyl cyanide
CID 155128085
heptan-2-imine;propane;tungsten
CID 57359574
CID 161078070
CID 161078070
10-hexyloctadecan-9-imine
CID 170012526
formic acid;octadecanimidamide
CID 160757976
7-pentylsulfinyltridec-7-en-6-one
CID 173094278
4-hexanoylbenzenecarboximidamide
CID 57228852
3-iminoheptanimidamide
CID 158715697

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfinylhexan-1-imine?
The IUPAC name of 1-butylsulfinylhexan-1-imine (CID 175288725) is 1-butylsulfinylhexan-1-imine.
What is the SMILES notation for 1-butylsulfinylhexan-1-imine?
The canonical SMILES for 1-butylsulfinylhexan-1-imine is [H]/N=C(\CCCCC)S(=O)CCCC.
What is the InChIKey of 1-butylsulfinylhexan-1-imine?
The InChIKey is ZZIZYWYXZPZDDU-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H21NOS/c1-3-5-7-8-10(11)13(12)9-6-4-2/h11H,3-9H2,1-2H3/b11-10+.
What are the key properties of 1-butylsulfinylhexan-1-imine?
1-butylsulfinylhexan-1-imine has a molecular weight of 203.35 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfinylhexan-1-imine is sourced from PubChem (CID 175288725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).