2-tert-butyl-5-chloro-1H-indole-3-thiol

C12H14ClNS — CID 15122877

IUPAC2-tert-butyl-5-chloro-1H-indole-3-thiol
SMILESCC(C)(C)c1[nH]c2ccc(Cl)cc2c1S
InChIInChI=1S/C12H14ClNS/c1-12(2,3)11-10(15)8-6-7(13)4-5-9(8)14-11/h4-6,14-15H,1-3H3
InChIKeyZMKRPINDHAHLEJ-UHFFFAOYSA-N
MW239.77 g/mol
LogP4.41
Rot. Bonds

About 2-tert-butyl-5-chloro-1H-indole-3-thiol

2-tert-butyl-5-chloro-1H-indole-3-thiol (PubChem CID 15122877) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-1H-indole-3-thiol.

Molecular Properties

Compound Name2-tert-butyl-5-chloro-1H-indole-3-thiol
PubChem CID15122877
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name2-tert-butyl-5-chloro-1H-indole-3-thiol
SMILESCC(C)(C)c1[nH]c2ccc(Cl)cc2c1S
InChIInChI=1S/C12H14ClNS/c1-12(2,3)11-10(15)8-6-7(13)4-5-9(8)14-11/h4-6,14-15H,1-3H3
InChIKeyZMKRPINDHAHLEJ-UHFFFAOYSA-N
XLogP4.41
TPSA15.79 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,14,23-trichloro-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 177401984
5-chloro-3-phenyl-2-(trifluoromethyl)-1H-indole
CID 1472079
2-(5-chloro-2-methyl-1H-indol-3-yl)-2-methylpropan-1-amine
CID 67808042
2-(6-chloro-3-methyl-1H-indol-2-yl)propan-2-amine
CID 84624306
2,9-dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dithione
CID 14178328
2-[5-chloro-2-(trifluoromethyl)-1H-indol-3-yl]ethanol
CID 84639252
6-chloro-4-methoxy-1H-quinolin-2-one
CID 67443391
5-chloro-3-methoxy-1H-indole-2-carbaldehyde
CID 82394983
2-chloro-9-methyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
CID 59775439
3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene
CID 137221919
5-chloro-2-methyl-1H-indole;ethane
CID 143548586
2,3-ditert-butyl-1H-indole
CID 22374639

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloro-1H-indole-3-thiol?
The IUPAC name of 2-tert-butyl-5-chloro-1H-indole-3-thiol (CID 15122877) is 2-tert-butyl-5-chloro-1H-indole-3-thiol.
What is the SMILES notation for 2-tert-butyl-5-chloro-1H-indole-3-thiol?
The canonical SMILES for 2-tert-butyl-5-chloro-1H-indole-3-thiol is CC(C)(C)c1[nH]c2ccc(Cl)cc2c1S.
What is the InChIKey of 2-tert-butyl-5-chloro-1H-indole-3-thiol?
The InChIKey is ZMKRPINDHAHLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNS/c1-12(2,3)11-10(15)8-6-7(13)4-5-9(8)14-11/h4-6,14-15H,1-3H3.
What are the key properties of 2-tert-butyl-5-chloro-1H-indole-3-thiol?
2-tert-butyl-5-chloro-1H-indole-3-thiol has a molecular weight of 239.77 g/mol, XLogP of 4.41, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloro-1H-indole-3-thiol is sourced from PubChem (CID 15122877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).