S-(hexan-2-ylamino) methanethioate

C7H15NOS — CID 173003492

IUPACS-(hexan-2-ylamino) methanethioate
SMILESCCCCC(C)NSC=O
InChIInChI=1S/C7H15NOS/c1-3-4-5-7(2)8-10-6-9/h6-8H,3-5H2,1-2H3
InChIKeyDAGUQVSIGFPJOP-UHFFFAOYSA-N
MW161.27 g/mol
LogP1.99
Rot. Bonds6

About S-(hexan-2-ylamino) methanethioate

S-(hexan-2-ylamino) methanethioate (PubChem CID 173003492) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is S-(hexan-2-ylamino) methanethioate.

Molecular Properties

Compound NameS-(hexan-2-ylamino) methanethioate
PubChem CID173003492
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC NameS-(hexan-2-ylamino) methanethioate
SMILESCCCCC(C)NSC=O
InChIInChI=1S/C7H15NOS/c1-3-4-5-7(2)8-10-6-9/h6-8H,3-5H2,1-2H3
InChIKeyDAGUQVSIGFPJOP-UHFFFAOYSA-N
XLogP1.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(hexan-2-ylamino) methanethioate 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

S-(decan-5-ylamino) methanethioate
CID 173065746
N-hexan-2-ylacetamide;methane
CID 161054772
N-[(2R)-octan-2-yl]formamide
CID 5478865
1-[(2S)-hexan-2-yl]-2-methylhydrazine
CID 163472766
N-[(2S)-4-(butylamino)butan-2-yl]formamide
CID 143293736
(2S)-N-(2,3-dimethylbutyl)hexan-2-amine
CID 134386655
N-hexan-2-ylbutanamide
CID 64592038
magnesium;hydride;2-methylhexanal
CID 175489752
(Z)-N,N'-di(heptan-2-yl)but-2-enediamide
CID 87996571
2-[(1S)-1-hydroxy-2-methylpropyl]hexanal
CID 91360122
2-(diaminomethyl)hexanal
CID 174437838
N-(3-methylbutyl)heptan-1-amine
CID 22348867

Frequently Asked Questions

What is the IUPAC name of S-(hexan-2-ylamino) methanethioate?
The IUPAC name of S-(hexan-2-ylamino) methanethioate (CID 173003492) is S-(hexan-2-ylamino) methanethioate.
What is the SMILES notation for S-(hexan-2-ylamino) methanethioate?
The canonical SMILES for S-(hexan-2-ylamino) methanethioate is CCCCC(C)NSC=O.
What is the InChIKey of S-(hexan-2-ylamino) methanethioate?
The InChIKey is DAGUQVSIGFPJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS/c1-3-4-5-7(2)8-10-6-9/h6-8H,3-5H2,1-2H3.
What are the key properties of S-(hexan-2-ylamino) methanethioate?
S-(hexan-2-ylamino) methanethioate has a molecular weight of 161.27 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(hexan-2-ylamino) methanethioate is sourced from PubChem (CID 173003492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).