2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane

C55H112S — CID 145462724

IUPAC2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane
SMILESC=C(CCCCCCCCCCCCCCCCCCCCCCCCC)SC(C)CC(C)CCC.CCCCCCCCCCCCCCCC(C)CCC
InChIInChI=1S/C35H70S.C20H42/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-34(4)36-35(5)32-33(3)30-7-2;1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-20(3)18-5-2/h33,35H,4,6-32H2,1-3,5H3;20H,4-19H2,1-3H3
InChIKeyJIYGBYNKJPQCED-UHFFFAOYSA-N
MW805.57 g/mol
LogP21.73
Rot. Bonds46

About 2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane

2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane (PubChem CID 145462724) has the molecular formula C55H112S and a molecular weight of 805.57 g/mol. Its IUPAC name is 2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane.

Molecular Properties

Compound Name2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane
PubChem CID145462724
Molecular FormulaC55H112S
Molecular Weight805.57 g/mol
Exact Mass804.85
IUPAC Name2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane
SMILESC=C(CCCCCCCCCCCCCCCCCCCCCCCCC)SC(C)CC(C)CCC.CCCCCCCCCCCCCCCC(C)CCC
InChIInChI=1S/C35H70S.C20H42/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-34(4)36-35(5)32-33(3)30-7-2;1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-20(3)18-5-2/h33,35H,4,6-32H2,1-3,5H3;20H,4-19H2,1-3H3
InChIKeyJIYGBYNKJPQCED-UHFFFAOYSA-N
XLogP21.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.57
LogP ≤ 521.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane with MolForge

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

Launch Full Analysis

Related Compounds

(4R,6S)-4,6-dimethyldodecane
CID 162976966
(4S)-4-methyltridecane
CID 24884428
4-methyltritriacontane
CID 71346224
(4R)-4-methyldecane
CID 57191620
4,9-dimethylpentadecane
CID 123851930
4-methyloctadecane
CID 517866
(4R)-4-methylpentadecane
CID 98062361
4,10-dimethyltriacontane
CID 6430425
2,11-dimethylnonadec-1-ene
CID 123484198
(4R,6R,8S,10S,16R,18S)-4,6,8,10,16,18-hexamethyldocosane
CID 11474903
4,8,14-trimethyltetratriacontane
CID 6431076
3,9-dimethylnonadecane;hexadecane;3,15,17-trimethylicosane
CID 161458524

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane?
The IUPAC name of 2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane (CID 145462724) is 2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane.
What is the SMILES notation for 2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane?
The canonical SMILES for 2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane is C=C(CCCCCCCCCCCCCCCCCCCCCCCCC)SC(C)CC(C)CCC.CCCCCCCCCCCCCCCC(C)CCC.
What is the InChIKey of 2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane?
The InChIKey is JIYGBYNKJPQCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70S.C20H42/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-34(4)36-35(5)32-33(3)30-7-2;1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-20(3)18-5-2/h33,35H,4,6-32H2,1-3,5H3;20H,4-19H2,1-3H3.
What are the key properties of 2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane?
2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane has a molecular weight of 805.57 g/mol, XLogP of 21.73, 46 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane is sourced from PubChem (CID 145462724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).