3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane

C18H33NOS — CID 143954749

IUPAC3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane
SMILESCCCC.CCCCSC1=CCC=CC(C(O)CCN)=C1
InChIInChI=1S/C14H23NOS.C4H10/c1-2-3-10-17-13-7-5-4-6-12(11-13)14(16)8-9-15;1-3-4-2/h4,6-7,11,14,16H,2-3,5,8-10,15H2,1H3;3-4H2,1-2H3
InChIKeyVMUFUYGVQJSOIB-UHFFFAOYSA-N
MW311.54 g/mol
LogP4.81
Rot. Bonds8

About 3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane

3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane (PubChem CID 143954749) has the molecular formula C18H33NOS and a molecular weight of 311.54 g/mol. Its IUPAC name is 3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane.

Molecular Properties

Compound Name3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane
PubChem CID143954749
Molecular FormulaC18H33NOS
Molecular Weight311.54 g/mol
Exact Mass311.23
IUPAC Name3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane
SMILESCCCC.CCCCSC1=CCC=CC(C(O)CCN)=C1
InChIInChI=1S/C14H23NOS.C4H10/c1-2-3-10-17-13-7-5-4-6-12(11-13)14(16)8-9-15;1-3-4-2/h4,6-7,11,14,16H,2-3,5,8-10,15H2,1H3;3-4H2,1-2H3
InChIKeyVMUFUYGVQJSOIB-UHFFFAOYSA-N
XLogP4.81
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane?
The IUPAC name of 3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane (CID 143954749) is 3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane.
What is the SMILES notation for 3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane?
The canonical SMILES for 3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane is CCCC.CCCCSC1=CCC=CC(C(O)CCN)=C1.
What is the InChIKey of 3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane?
The InChIKey is VMUFUYGVQJSOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS.C4H10/c1-2-3-10-17-13-7-5-4-6-12(11-13)14(16)8-9-15;1-3-4-2/h4,6-7,11,14,16H,2-3,5,8-10,15H2,1H3;3-4H2,1-2H3.
What are the key properties of 3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane?
3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane has a molecular weight of 311.54 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane is sourced from PubChem (CID 143954749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).