benzoic acid;tert-butyl carbamate;methanethiol

C13H21NO4S — CID 168913847

IUPACbenzoic acid;tert-butyl carbamate;methanethiol
SMILESCC(C)(C)OC(N)=O.CS.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C5H11NO2.CH4S/c8-7(9)6-4-2-1-3-5-6;1-5(2,3)8-4(6)7;1-2/h1-5H,(H,8,9);1-3H3,(H2,6,7);2H,1H3
InChIKeyPBHXZZFRYDNJQM-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.81
Rot. Bonds1

About benzoic acid;tert-butyl carbamate;methanethiol

benzoic acid;tert-butyl carbamate;methanethiol (PubChem CID 168913847) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is benzoic acid;tert-butyl carbamate;methanethiol.

Molecular Properties

Compound Namebenzoic acid;tert-butyl carbamate;methanethiol
PubChem CID168913847
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Namebenzoic acid;tert-butyl carbamate;methanethiol
SMILESCC(C)(C)OC(N)=O.CS.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C5H11NO2.CH4S/c8-7(9)6-4-2-1-3-5-6;1-5(2,3)8-4(6)7;1-2/h1-5H,(H,8,9);1-3H3,(H2,6,7);2H,1H3
InChIKeyPBHXZZFRYDNJQM-UHFFFAOYSA-N
XLogP2.81
TPSA89.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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benzoic acid;methanamine
CID 158244769
tert-butyl carbamate;propylbenzene
CID 146635957
tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate
CID 19795969
tert-butyl carbamate;1-phenylpropan-1-ol
CID 21221796
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258
1,1-diphenylethyl carbamate
CID 20976713
CID 162139404
CID 162139404
benzoic acid;methanol
CID 67901482
tert-butyl 2-phenylprop-2-enoate;carbamic acid
CID 174820480

Frequently Asked Questions

What is the IUPAC name of benzoic acid;tert-butyl carbamate;methanethiol?
The IUPAC name of benzoic acid;tert-butyl carbamate;methanethiol (CID 168913847) is benzoic acid;tert-butyl carbamate;methanethiol.
What is the SMILES notation for benzoic acid;tert-butyl carbamate;methanethiol?
The canonical SMILES for benzoic acid;tert-butyl carbamate;methanethiol is CC(C)(C)OC(N)=O.CS.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;tert-butyl carbamate;methanethiol?
The InChIKey is PBHXZZFRYDNJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C5H11NO2.CH4S/c8-7(9)6-4-2-1-3-5-6;1-5(2,3)8-4(6)7;1-2/h1-5H,(H,8,9);1-3H3,(H2,6,7);2H,1H3.
What are the key properties of benzoic acid;tert-butyl carbamate;methanethiol?
benzoic acid;tert-butyl carbamate;methanethiol has a molecular weight of 287.38 g/mol, XLogP of 2.81, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;tert-butyl carbamate;methanethiol is sourced from PubChem (CID 168913847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).