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

C12H15NS2 — CID 158595327

IUPACmethane;(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol
SMILESC.SCC1=C(Sc2ccccc2)C=NC1
InChIInChI=1S/C11H11NS2.CH4/c13-8-9-6-12-7-11(9)14-10-4-2-1-3-5-10;/h1-5,7,13H,6,8H2;1H4
InChIKeyHUYMXLUNHNZTFZ-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.68
Rot. Bonds3

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

methane;(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol (PubChem CID 158595327) has the molecular formula C12H15NS2 and a molecular weight of 237.39 g/mol. Its IUPAC name is methane;(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol.

Molecular Properties

Compound Namemethane;(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol
PubChem CID158595327
Molecular FormulaC12H15NS2
Molecular Weight237.39 g/mol
Exact Mass237.06
IUPAC Namemethane;(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol
SMILESC.SCC1=C(Sc2ccccc2)C=NC1
InChIInChI=1S/C11H11NS2.CH4/c13-8-9-6-12-7-11(9)14-10-4-2-1-3-5-10;/h1-5,7,13H,6,8H2;1H4
InChIKeyHUYMXLUNHNZTFZ-UHFFFAOYSA-N
XLogP3.68
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.68
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

[(2-Isothiocyanatoethyl)sulfanyl]benzene
CID 4962505
2-phenylsulfanyl-2H-pyrrole
CID 19800205
(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol
CID 20649061
N-(1-phenylsulfanylethyl)methanimine
CID 20684097
3-Isothiocyanatopropylsulfanylbenzene
CID 21490439
N-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine
CID 121004318
5-Phenylsulfanyl-4,5-dihydro-1,2-thiazole
CID 141835121
5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine
CID 142013708
N-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylpent-2-enylidene]amino]methanamine
CID 142727780
N-tert-butyl-3-phenylsulfanylpropan-1-imine
CID 143037132
3-benzylsulfanyl-4-methyl-2H-pyrrole
CID 161350219
1-phenyl-2H-1,3-thiazin-1-ium
CID 172681728

Frequently Asked Questions

What is the IUPAC name of methane;(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol?
The IUPAC name of methane;(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol (CID 158595327) is methane;(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol.
What is the SMILES notation for methane;(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol?
The canonical SMILES for methane;(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol is C.SCC1=C(Sc2ccccc2)C=NC1.
What is the InChIKey of methane;(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol?
The InChIKey is HUYMXLUNHNZTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2.CH4/c13-8-9-6-12-7-11(9)14-10-4-2-1-3-5-10;/h1-5,7,13H,6,8H2;1H4.
What are the key properties of methane;(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol?
methane;(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol has a molecular weight of 237.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol is sourced from PubChem (CID 158595327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).