butylsulfanylmethylcarbamic acid

C6H13NO2S — CID 87265760

IUPACbutylsulfanylmethylcarbamic acid
SMILESCCCCSCNC(=O)O
InChIInChI=1S/C6H13NO2S/c1-2-3-4-10-5-7-6(8)9/h7H,2-5H2,1H3,(H,8,9)
InChIKeyFCHXQZHEAVCRPP-UHFFFAOYSA-N
MW163.24 g/mol
LogP1.74
Rot. Bonds5

About butylsulfanylmethylcarbamic acid

butylsulfanylmethylcarbamic acid (PubChem CID 87265760) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is butylsulfanylmethylcarbamic acid.

Molecular Properties

Compound Namebutylsulfanylmethylcarbamic acid
PubChem CID87265760
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Namebutylsulfanylmethylcarbamic acid
SMILESCCCCSCNC(=O)O
InChIInChI=1S/C6H13NO2S/c1-2-3-4-10-5-7-6(8)9/h7H,2-5H2,1H3,(H,8,9)
InChIKeyFCHXQZHEAVCRPP-UHFFFAOYSA-N
XLogP1.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butylsulfanylmethylcarbamic acid?
The IUPAC name of butylsulfanylmethylcarbamic acid (CID 87265760) is butylsulfanylmethylcarbamic acid.
What is the SMILES notation for butylsulfanylmethylcarbamic acid?
The canonical SMILES for butylsulfanylmethylcarbamic acid is CCCCSCNC(=O)O.
What is the InChIKey of butylsulfanylmethylcarbamic acid?
The InChIKey is FCHXQZHEAVCRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-2-3-4-10-5-7-6(8)9/h7H,2-5H2,1H3,(H,8,9).
What are the key properties of butylsulfanylmethylcarbamic acid?
butylsulfanylmethylcarbamic acid has a molecular weight of 163.24 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanylmethylcarbamic acid is sourced from PubChem (CID 87265760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).