2-methylsulfanyl-5-propan-2-yl-3H-pyrrole

C8H13NS — CID 157191115

IUPAC2-methylsulfanyl-5-propan-2-yl-3H-pyrrole
SMILESCSC1=NC(C(C)C)=CC1
InChIInChI=1S/C8H13NS/c1-6(2)7-4-5-8(9-7)10-3/h4,6H,5H2,1-3H3
InChIKeyDBIBVQGABSXNPO-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.69
Rot. Bonds1

About 2-methylsulfanyl-5-propan-2-yl-3H-pyrrole

2-methylsulfanyl-5-propan-2-yl-3H-pyrrole (PubChem CID 157191115) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2-methylsulfanyl-5-propan-2-yl-3H-pyrrole.

Molecular Properties

Compound Name2-methylsulfanyl-5-propan-2-yl-3H-pyrrole
PubChem CID157191115
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2-methylsulfanyl-5-propan-2-yl-3H-pyrrole
SMILESCSC1=NC(C(C)C)=CC1
InChIInChI=1S/C8H13NS/c1-6(2)7-4-5-8(9-7)10-3/h4,6H,5H2,1-3H3
InChIKeyDBIBVQGABSXNPO-UHFFFAOYSA-N
XLogP2.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-Dimethyl-2,4-bis(methylsulfanyl)-3,4-dihydropyridine
CID 23555709
5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole
CID 58263466
6-Methyl-2,4-bis(methylsulfanyl)-3,4-dihydropyridine
CID 59897658
(4Z)-2,5-dimethyl-4-propylidene-1,3-thiazole
CID 143927595
4-ethyl-2-(3-methyl-2,3-dihydrothiophen-2-yl)-6H-1,3-thiazine
CID 155441163
methyl N-[(3Z)-5-ethenylhepta-1,3,6-trien-4-yl]propanimidothioate
CID 156185638
methyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate
CID 175631123
5-tert-butyl-2-methylsulfanyl-3H-pyrrole
CID 157084402
5-tert-butyl-2-methylsulfinyl-3H-pyrrole
CID 157084403
(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-lambda4-sulfane
CID 157541506
5-methyl-2-methylsulfinyl-3H-pyrrole
CID 158268178
methyl-methylidene-(5-methyl-3H-pyrrol-2-yl)-lambda4-sulfane
CID 158304487

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-propan-2-yl-3H-pyrrole?
The IUPAC name of 2-methylsulfanyl-5-propan-2-yl-3H-pyrrole (CID 157191115) is 2-methylsulfanyl-5-propan-2-yl-3H-pyrrole.
What is the SMILES notation for 2-methylsulfanyl-5-propan-2-yl-3H-pyrrole?
The canonical SMILES for 2-methylsulfanyl-5-propan-2-yl-3H-pyrrole is CSC1=NC(C(C)C)=CC1.
What is the InChIKey of 2-methylsulfanyl-5-propan-2-yl-3H-pyrrole?
The InChIKey is DBIBVQGABSXNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-6(2)7-4-5-8(9-7)10-3/h4,6H,5H2,1-3H3.
What are the key properties of 2-methylsulfanyl-5-propan-2-yl-3H-pyrrole?
2-methylsulfanyl-5-propan-2-yl-3H-pyrrole has a molecular weight of 155.27 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-propan-2-yl-3H-pyrrole is sourced from PubChem (CID 157191115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).