hexyl 2-carbamothioylsulfanyl-2-methylhexanoate

C14H27NO2S2 — CID 87741867

IUPAChexyl 2-carbamothioylsulfanyl-2-methylhexanoate
SMILESCCCCCCOC(=O)C(C)(CCCC)SC(N)=S
InChIInChI=1S/C14H27NO2S2/c1-4-6-8-9-11-17-12(16)14(3,10-7-5-2)19-13(15)18/h4-11H2,1-3H3,(H2,15,18)
InChIKeyWMZXULHORYSFGA-UHFFFAOYSA-N
MW305.51 g/mol
LogP4.04
Rot. Bonds10

About hexyl 2-carbamothioylsulfanyl-2-methylhexanoate

hexyl 2-carbamothioylsulfanyl-2-methylhexanoate (PubChem CID 87741867) has the molecular formula C14H27NO2S2 and a molecular weight of 305.51 g/mol. Its IUPAC name is hexyl 2-carbamothioylsulfanyl-2-methylhexanoate.

Molecular Properties

Compound Namehexyl 2-carbamothioylsulfanyl-2-methylhexanoate
PubChem CID87741867
Molecular FormulaC14H27NO2S2
Molecular Weight305.51 g/mol
Exact Mass305.15
IUPAC Namehexyl 2-carbamothioylsulfanyl-2-methylhexanoate
SMILESCCCCCCOC(=O)C(C)(CCCC)SC(N)=S
InChIInChI=1S/C14H27NO2S2/c1-4-6-8-9-11-17-12(16)14(3,10-7-5-2)19-13(15)18/h4-11H2,1-3H3,(H2,15,18)
InChIKeyWMZXULHORYSFGA-UHFFFAOYSA-N
XLogP4.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
heptyl 2-butyl-2-methyloctanoate
CID 138503683
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
ethyl (2R)-2-acetylsulfanyl-2-methyldecanoate
CID 59131235

Frequently Asked Questions

What is the IUPAC name of hexyl 2-carbamothioylsulfanyl-2-methylhexanoate?
The IUPAC name of hexyl 2-carbamothioylsulfanyl-2-methylhexanoate (CID 87741867) is hexyl 2-carbamothioylsulfanyl-2-methylhexanoate.
What is the SMILES notation for hexyl 2-carbamothioylsulfanyl-2-methylhexanoate?
The canonical SMILES for hexyl 2-carbamothioylsulfanyl-2-methylhexanoate is CCCCCCOC(=O)C(C)(CCCC)SC(N)=S.
What is the InChIKey of hexyl 2-carbamothioylsulfanyl-2-methylhexanoate?
The InChIKey is WMZXULHORYSFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S2/c1-4-6-8-9-11-17-12(16)14(3,10-7-5-2)19-13(15)18/h4-11H2,1-3H3,(H2,15,18).
What are the key properties of hexyl 2-carbamothioylsulfanyl-2-methylhexanoate?
hexyl 2-carbamothioylsulfanyl-2-methylhexanoate has a molecular weight of 305.51 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-carbamothioylsulfanyl-2-methylhexanoate is sourced from PubChem (CID 87741867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).