S-(decan-5-ylamino) methanethioate

C11H23NOS — CID 173065746

IUPACS-(decan-5-ylamino) methanethioate
SMILESCCCCCC(CCCC)NSC=O
InChIInChI=1S/C11H23NOS/c1-3-5-7-9-11(8-6-4-2)12-14-10-13/h10-12H,3-9H2,1-2H3
InChIKeyJPQNKRNGUNXIMT-UHFFFAOYSA-N
MW217.38 g/mol
LogP3.55
Rot. Bonds10

About S-(decan-5-ylamino) methanethioate

S-(decan-5-ylamino) methanethioate (PubChem CID 173065746) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is S-(decan-5-ylamino) methanethioate.

Molecular Properties

Compound NameS-(decan-5-ylamino) methanethioate
PubChem CID173065746
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC NameS-(decan-5-ylamino) methanethioate
SMILESCCCCCC(CCCC)NSC=O
InChIInChI=1S/C11H23NOS/c1-3-5-7-9-11(8-6-4-2)12-14-10-13/h10-12H,3-9H2,1-2H3
InChIKeyJPQNKRNGUNXIMT-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(hexan-2-ylamino) methanethioate
CID 173003492
N-nonan-4-ylformamide
CID 144801924
N-octan-4-ylformamide
CID 22178839
N-ethyldecan-5-amine
CID 79405026
butane;ethane;N-octylsulfanylhexadecan-8-amine
CID 156639827
N-(1-hydroxyoctadecan-2-yl)formamide
CID 15354101
N-ethenylnonan-4-amine
CID 154960138
N-nonan-5-ylnonan-5-amine
CID 86205180
N-tridecan-5-ylprop-2-enamide
CID 141277245
N-(1-hydroxyhexan-2-yl)formamide
CID 91256811
1-N,4-N-diethylnonane-1,4-diamine
CID 126574797
N-propan-2-ylheptadecan-5-amine
CID 79412665

Frequently Asked Questions

What is the IUPAC name of S-(decan-5-ylamino) methanethioate?
The IUPAC name of S-(decan-5-ylamino) methanethioate (CID 173065746) is S-(decan-5-ylamino) methanethioate.
What is the SMILES notation for S-(decan-5-ylamino) methanethioate?
The canonical SMILES for S-(decan-5-ylamino) methanethioate is CCCCCC(CCCC)NSC=O.
What is the InChIKey of S-(decan-5-ylamino) methanethioate?
The InChIKey is JPQNKRNGUNXIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-3-5-7-9-11(8-6-4-2)12-14-10-13/h10-12H,3-9H2,1-2H3.
What are the key properties of S-(decan-5-ylamino) methanethioate?
S-(decan-5-ylamino) methanethioate has a molecular weight of 217.38 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(decan-5-ylamino) methanethioate is sourced from PubChem (CID 173065746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).