(3,3-dimethyl-2-sulfanylbutyl)carbamic acid

C7H15NO2S — CID 87374025

IUPAC(3,3-dimethyl-2-sulfanylbutyl)carbamic acid
SMILESCC(C)(C)C(S)CNC(=O)O
InChIInChI=1S/C7H15NO2S/c1-7(2,3)5(11)4-8-6(9)10/h5,8,11H,4H2,1-3H3,(H,9,10)
InChIKeyIFDDHUOFZLSIGD-UHFFFAOYSA-N
MW177.27 g/mol
LogP1.60
Rot. Bonds2

About (3,3-dimethyl-2-sulfanylbutyl)carbamic acid

(3,3-dimethyl-2-sulfanylbutyl)carbamic acid (PubChem CID 87374025) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is (3,3-dimethyl-2-sulfanylbutyl)carbamic acid.

Molecular Properties

Compound Name(3,3-dimethyl-2-sulfanylbutyl)carbamic acid
PubChem CID87374025
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name(3,3-dimethyl-2-sulfanylbutyl)carbamic acid
SMILESCC(C)(C)C(S)CNC(=O)O
InChIInChI=1S/C7H15NO2S/c1-7(2,3)5(11)4-8-6(9)10/h5,8,11H,4H2,1-3H3,(H,9,10)
InChIKeyIFDDHUOFZLSIGD-UHFFFAOYSA-N
XLogP1.60
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-sulfanylbutyl)carbamic acid?
The IUPAC name of (3,3-dimethyl-2-sulfanylbutyl)carbamic acid (CID 87374025) is (3,3-dimethyl-2-sulfanylbutyl)carbamic acid.
What is the SMILES notation for (3,3-dimethyl-2-sulfanylbutyl)carbamic acid?
The canonical SMILES for (3,3-dimethyl-2-sulfanylbutyl)carbamic acid is CC(C)(C)C(S)CNC(=O)O.
What is the InChIKey of (3,3-dimethyl-2-sulfanylbutyl)carbamic acid?
The InChIKey is IFDDHUOFZLSIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-7(2,3)5(11)4-8-6(9)10/h5,8,11H,4H2,1-3H3,(H,9,10).
What are the key properties of (3,3-dimethyl-2-sulfanylbutyl)carbamic acid?
(3,3-dimethyl-2-sulfanylbutyl)carbamic acid has a molecular weight of 177.27 g/mol, XLogP of 1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-sulfanylbutyl)carbamic acid is sourced from PubChem (CID 87374025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).