2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol

C10H17NS — CID 138636167

IUPAC2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol
SMILESCC(C)C1=NC=CC1C(C)CS
InChIInChI=1S/C10H17NS/c1-7(2)10-9(4-5-11-10)8(3)6-12/h4-5,7-9,12H,6H2,1-3H3
InChIKeyRRRVQFYJMDSBLR-UHFFFAOYSA-N
MW183.32 g/mol
LogP2.79
Rot. Bonds3

About 2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol

2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol (PubChem CID 138636167) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol.

Molecular Properties

Compound Name2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol
PubChem CID138636167
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol
SMILESCC(C)C1=NC=CC1C(C)CS
InChIInChI=1S/C10H17NS/c1-7(2)10-9(4-5-11-10)8(3)6-12/h4-5,7-9,12H,6H2,1-3H3
InChIKeyRRRVQFYJMDSBLR-UHFFFAOYSA-N
XLogP2.79
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
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 2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol?
The IUPAC name of 2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol (CID 138636167) is 2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol.
What is the SMILES notation for 2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol?
The canonical SMILES for 2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol is CC(C)C1=NC=CC1C(C)CS.
What is the InChIKey of 2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol?
The InChIKey is RRRVQFYJMDSBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-7(2)10-9(4-5-11-10)8(3)6-12/h4-5,7-9,12H,6H2,1-3H3.
What are the key properties of 2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol?
2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol has a molecular weight of 183.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-3H-pyrrol-3-yl)propane-1-thiol is sourced from PubChem (CID 138636167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).