butyl(pentylsulfanyl)carbamic acid

C10H21NO2S — CID 88837455

IUPACbutyl(pentylsulfanyl)carbamic acid
SMILESCCCCCSN(CCCC)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-3-5-7-9-14-11(10(12)13)8-6-4-2/h3-9H2,1-2H3,(H,12,13)
InChIKeyXZAITEFCQZRNAV-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.60
Rot. Bonds8

About butyl(pentylsulfanyl)carbamic acid

butyl(pentylsulfanyl)carbamic acid (PubChem CID 88837455) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is butyl(pentylsulfanyl)carbamic acid.

Molecular Properties

Compound Namebutyl(pentylsulfanyl)carbamic acid
PubChem CID88837455
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Namebutyl(pentylsulfanyl)carbamic acid
SMILESCCCCCSN(CCCC)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-3-5-7-9-14-11(10(12)13)8-6-4-2/h3-9H2,1-2H3,(H,12,13)
InChIKeyXZAITEFCQZRNAV-UHFFFAOYSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butylsulfanyl(pentyl)carbamothioic O-acid;molybdenum
CID 175197197
ethyl N-ethyl-N-hexylsulfanylcarbamate
CID 176654611
undecylsulfanylformic acid
CID 140960974
carbonic acid;bis(hexane)
CID 173367789
hexyl(octadecyl)carbamic acid
CID 87702094
carbonic acid;N,N-dipentylpentan-1-amine
CID 157318586
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
hexadecyl(methyl)carbamic acid
CID 15173799
butyl(hydroxymethyl)carbamic acid
CID 175092275
N-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide
CID 20554105
2,2-bis(pentadecylsulfanyl)butanoic acid
CID 139534847

Frequently Asked Questions

What is the IUPAC name of butyl(pentylsulfanyl)carbamic acid?
The IUPAC name of butyl(pentylsulfanyl)carbamic acid (CID 88837455) is butyl(pentylsulfanyl)carbamic acid.
What is the SMILES notation for butyl(pentylsulfanyl)carbamic acid?
The canonical SMILES for butyl(pentylsulfanyl)carbamic acid is CCCCCSN(CCCC)C(=O)O.
What is the InChIKey of butyl(pentylsulfanyl)carbamic acid?
The InChIKey is XZAITEFCQZRNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-3-5-7-9-14-11(10(12)13)8-6-4-2/h3-9H2,1-2H3,(H,12,13).
What are the key properties of butyl(pentylsulfanyl)carbamic acid?
butyl(pentylsulfanyl)carbamic acid has a molecular weight of 219.35 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(pentylsulfanyl)carbamic acid is sourced from PubChem (CID 88837455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).