(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol

C11H11NS2 — CID 20649061

IUPAC(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol
SMILESSCC1=C(Sc2ccccc2)C=NC1
InChIInChI=1S/C11H11NS2/c13-8-9-6-12-7-11(9)14-10-4-2-1-3-5-10/h1-5,7,13H,6,8H2
InChIKeyGIYUYRFEJUNHEL-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.05
Rot. Bonds3

About (4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol

(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol (PubChem CID 20649061) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is (4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol.

Molecular Properties

Compound Name(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol
PubChem CID20649061
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol
SMILESSCC1=C(Sc2ccccc2)C=NC1
InChIInChI=1S/C11H11NS2/c13-8-9-6-12-7-11(9)14-10-4-2-1-3-5-10/h1-5,7,13H,6,8H2
InChIKeyGIYUYRFEJUNHEL-UHFFFAOYSA-N
XLogP3.05
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-phenylthio-2H-imidazol
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2-phenylsulfanyl-2H-pyrrole
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N-(1-phenylsulfanylethyl)methanimine
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3-Isothiocyanatopropylsulfanylbenzene
CID 21490439
2-(Phenylsulfanyl)-4,5-dihydro-1,3-thiazole
CID 22016883
4-Isothiocyanatobutylsulfanylbenzene
CID 121218774
5-Phenylsulfanyl-4,5-dihydro-1,2-thiazole
CID 141835121
N-tert-butyl-3-phenylsulfanylpropan-1-imine
CID 143037132
methane;(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol
CID 158595327
1-phenyl-2H-1,3-thiazin-1-ium
CID 172681728
1-Phenyl-1,2-thiazol-1-ium
CID 172787635

Frequently Asked Questions

What is the IUPAC name of (4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol?
The IUPAC name of (4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol (CID 20649061) is (4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol.
What is the SMILES notation for (4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol?
The canonical SMILES for (4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol is SCC1=C(Sc2ccccc2)C=NC1.
What is the InChIKey of (4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol?
The InChIKey is GIYUYRFEJUNHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2/c13-8-9-6-12-7-11(9)14-10-4-2-1-3-5-10/h1-5,7,13H,6,8H2.
What are the key properties of (4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol?
(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol has a molecular weight of 221.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol is sourced from PubChem (CID 20649061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).