(6-fluoro-1-propan-2-ylindol-3-yl)methanethiol

C12H14FNS — CID 117179135

IUPAC(6-fluoro-1-propan-2-ylindol-3-yl)methanethiol
SMILESCC(C)n1cc(CS)c2ccc(F)cc21
InChIInChI=1S/C12H14FNS/c1-8(2)14-6-9(7-15)11-4-3-10(13)5-12(11)14/h3-6,8,15H,7H2,1-2H3
InChIKeyGSGQWRLSQXXAPP-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.79
Rot. Bonds2

About (6-fluoro-1-propan-2-ylindol-3-yl)methanethiol

(6-fluoro-1-propan-2-ylindol-3-yl)methanethiol (PubChem CID 117179135) has the molecular formula C12H14FNS and a molecular weight of 223.32 g/mol. Its IUPAC name is (6-fluoro-1-propan-2-ylindol-3-yl)methanethiol.

Molecular Properties

Compound Name(6-fluoro-1-propan-2-ylindol-3-yl)methanethiol
PubChem CID117179135
Molecular FormulaC12H14FNS
Molecular Weight223.32 g/mol
Exact Mass223.08
IUPAC Name(6-fluoro-1-propan-2-ylindol-3-yl)methanethiol
SMILESCC(C)n1cc(CS)c2ccc(F)cc21
InChIInChI=1S/C12H14FNS/c1-8(2)14-6-9(7-15)11-4-3-10(13)5-12(11)14/h3-6,8,15H,7H2,1-2H3
InChIKeyGSGQWRLSQXXAPP-UHFFFAOYSA-N
XLogP3.79
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-ethyl-6-fluoroindol-3-yl)methanethiol
CID 117179129
4-[(6-fluoro-1-propan-2-ylindol-3-yl)methoxy]phenol
CID 117179041
2-[(6-fluoro-1-propan-2-ylindol-3-yl)methoxy]phenol
CID 117178967
3-ethyl-5-fluoro-1-propan-2-ylindole
CID 155279245
6-fluoro-3-[(3-methoxyphenoxy)methyl]-1-propan-2-ylindole
CID 117179005
5-fluoro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole
CID 117175718
1-(5-fluoro-1-propan-2-ylindol-3-yl)-2-methylpropan-2-ol
CID 117121037
[3-(aminomethyl)-1-propan-2-ylindol-6-yl]methanamine
CID 117178738
3-[(3-fluorophenoxy)methyl]-1-propan-2-ylindol-6-amine
CID 117178985
4-(6-fluoro-1-methylindol-3-yl)butan-2-amine
CID 82494112
(6-chloro-1-propan-2-ylindol-3-yl)methanamine
CID 117122224
(Z)-4-(5-fluoro-1-propan-2-ylindol-3-yl)but-2-en-2-amine
CID 145343643

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1-propan-2-ylindol-3-yl)methanethiol?
The IUPAC name of (6-fluoro-1-propan-2-ylindol-3-yl)methanethiol (CID 117179135) is (6-fluoro-1-propan-2-ylindol-3-yl)methanethiol.
What is the SMILES notation for (6-fluoro-1-propan-2-ylindol-3-yl)methanethiol?
The canonical SMILES for (6-fluoro-1-propan-2-ylindol-3-yl)methanethiol is CC(C)n1cc(CS)c2ccc(F)cc21.
What is the InChIKey of (6-fluoro-1-propan-2-ylindol-3-yl)methanethiol?
The InChIKey is GSGQWRLSQXXAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNS/c1-8(2)14-6-9(7-15)11-4-3-10(13)5-12(11)14/h3-6,8,15H,7H2,1-2H3.
What are the key properties of (6-fluoro-1-propan-2-ylindol-3-yl)methanethiol?
(6-fluoro-1-propan-2-ylindol-3-yl)methanethiol has a molecular weight of 223.32 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1-propan-2-ylindol-3-yl)methanethiol is sourced from PubChem (CID 117179135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).