(1-propan-2-ylindol-2-yl)methanethiol

C12H15NS — CID 117174071

IUPAC(1-propan-2-ylindol-2-yl)methanethiol
SMILESCC(C)n1c(CS)cc2ccccc21
InChIInChI=1S/C12H15NS/c1-9(2)13-11(8-14)7-10-5-3-4-6-12(10)13/h3-7,9,14H,8H2,1-2H3
InChIKeyNWAODYMRXMKKLZ-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.65
Rot. Bonds2

About (1-propan-2-ylindol-2-yl)methanethiol

(1-propan-2-ylindol-2-yl)methanethiol (PubChem CID 117174071) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is (1-propan-2-ylindol-2-yl)methanethiol.

Molecular Properties

Compound Name(1-propan-2-ylindol-2-yl)methanethiol
PubChem CID117174071
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name(1-propan-2-ylindol-2-yl)methanethiol
SMILESCC(C)n1c(CS)cc2ccccc21
InChIInChI=1S/C12H15NS/c1-9(2)13-11(8-14)7-10-5-3-4-6-12(10)13/h3-7,9,14H,8H2,1-2H3
InChIKeyNWAODYMRXMKKLZ-UHFFFAOYSA-N
XLogP3.65
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-propan-2-ylindol-2-yl)ethanamine
CID 83860167
O-[(1-propan-2-ylindol-2-yl)methyl]hydroxylamine
CID 117194314
1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one
CID 116985641
1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid
CID 117174139
2-methoxy-1-propan-2-ylindole
CID 142640572
2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole
CID 146605291
(6-methyl-1-propan-2-ylindol-2-yl)methanamine
CID 117122698
2-[(2-fluorophenoxy)methyl]-1-propan-2-ylindol-6-ol
CID 117180675
1-(6-hydroxy-1-propan-2-ylindol-2-yl)propan-2-one
CID 117196062
1-(1-methoxypropan-2-yl)-2-methylindole
CID 70527172
2-(2-methylpropyl)indole-1-carbaldehyde
CID 53309306
(5-amino-1-propan-2-ylindol-2-yl)methanol
CID 117177413

Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylindol-2-yl)methanethiol?
The IUPAC name of (1-propan-2-ylindol-2-yl)methanethiol (CID 117174071) is (1-propan-2-ylindol-2-yl)methanethiol.
What is the SMILES notation for (1-propan-2-ylindol-2-yl)methanethiol?
The canonical SMILES for (1-propan-2-ylindol-2-yl)methanethiol is CC(C)n1c(CS)cc2ccccc21.
What is the InChIKey of (1-propan-2-ylindol-2-yl)methanethiol?
The InChIKey is NWAODYMRXMKKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-9(2)13-11(8-14)7-10-5-3-4-6-12(10)13/h3-7,9,14H,8H2,1-2H3.
What are the key properties of (1-propan-2-ylindol-2-yl)methanethiol?
(1-propan-2-ylindol-2-yl)methanethiol has a molecular weight of 205.33 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylindol-2-yl)methanethiol is sourced from PubChem (CID 117174071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).