1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine

C19H37NS — CID 144978460

IUPAC1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine
SMILESC=CCCSC1=CC=CCC1.CC.CCCN(C)CCC
InChIInChI=1S/C10H14S.C7H17N.C2H6/c1-2-3-9-11-10-7-5-4-6-8-10;1-4-6-8(3)7-5-2;1-2/h2,4-5,7H,1,3,6,8-9H2;4-7H2,1-3H3;1-2H3
InChIKeyFLDPUJGWVWKXJX-UHFFFAOYSA-N
MW311.58 g/mol
LogP6.29
Rot. Bonds8

About 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine

1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine (PubChem CID 144978460) has the molecular formula C19H37NS and a molecular weight of 311.58 g/mol. Its IUPAC name is 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine
PubChem CID144978460
Molecular FormulaC19H37NS
Molecular Weight311.58 g/mol
Exact Mass311.26
IUPAC Name1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine
SMILESC=CCCSC1=CC=CCC1.CC.CCCN(C)CCC
InChIInChI=1S/C10H14S.C7H17N.C2H6/c1-2-3-9-11-10-7-5-4-6-8-10;1-4-6-8(3)7-5-2;1-2/h2,4-5,7H,1,3,6,8-9H2;4-7H2,1-3H3;1-2H3
InChIKeyFLDPUJGWVWKXJX-UHFFFAOYSA-N
XLogP6.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.58
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine?
The IUPAC name of 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine (CID 144978460) is 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine?
The canonical SMILES for 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine is C=CCCSC1=CC=CCC1.CC.CCCN(C)CCC.
What is the InChIKey of 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine?
The InChIKey is FLDPUJGWVWKXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S.C7H17N.C2H6/c1-2-3-9-11-10-7-5-4-6-8-10;1-4-6-8(3)7-5-2;1-2/h2,4-5,7H,1,3,6,8-9H2;4-7H2,1-3H3;1-2H3.
What are the key properties of 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine?
1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine has a molecular weight of 311.58 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 144978460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).