7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen

C17H31NO2S — CID 163270044

IUPAC7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen
SMILESC=O.NC(=O)CCCCCCSCCCC1=CCCC=C1.[H][H]
InChIInChI=1S/C16H27NOS.CH2O.H2/c17-16(18)12-6-1-2-7-13-19-14-8-11-15-9-4-3-5-10-15;1-2;/h4,9-10H,1-3,5-8,11-14H2,(H2,17,18);1H2;1H
InChIKeyBTYSMQNFNRGQMY-UHFFFAOYSA-N
MW313.51 g/mol
LogP4.27
Rot. Bonds11

About 7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen

7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen (PubChem CID 163270044) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is 7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen.

Molecular Properties

Compound Name7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen
PubChem CID163270044
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen
SMILESC=O.NC(=O)CCCCCCSCCCC1=CCCC=C1.[H][H]
InChIInChI=1S/C16H27NOS.CH2O.H2/c17-16(18)12-6-1-2-7-13-19-14-8-11-15-9-4-3-5-10-15;1-2;/h4,9-10H,1-3,5-8,11-14H2,(H2,17,18);1H2;1H
InChIKeyBTYSMQNFNRGQMY-UHFFFAOYSA-N
XLogP4.27
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen?
The IUPAC name of 7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen (CID 163270044) is 7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen.
What is the SMILES notation for 7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen?
The canonical SMILES for 7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen is C=O.NC(=O)CCCCCCSCCCC1=CCCC=C1.[H][H].
What is the InChIKey of 7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen?
The InChIKey is BTYSMQNFNRGQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS.CH2O.H2/c17-16(18)12-6-1-2-7-13-19-14-8-11-15-9-4-3-5-10-15;1-2;/h4,9-10H,1-3,5-8,11-14H2,(H2,17,18);1H2;1H.
What are the key properties of 7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen?
7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen has a molecular weight of 313.51 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-cyclohexa-1,5-dien-1-ylpropylsulfanyl)heptanamide;formaldehyde;molecular hydrogen is sourced from PubChem (CID 163270044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).