O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate

C13H15NOS2 — CID 66552374

IUPACO-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCCCc1c[nH]c2ccccc12
InChIInChI=1S/C13H15NOS2/c1-17-13(16)15-8-4-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,4-5,8H2,1H3
InChIKeyNUZDWEJOUAPHSP-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.77
Rot. Bonds4

About O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate

O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate (PubChem CID 66552374) has the molecular formula C13H15NOS2 and a molecular weight of 265.40 g/mol. Its IUPAC name is O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate
PubChem CID66552374
Molecular FormulaC13H15NOS2
Molecular Weight265.40 g/mol
Exact Mass265.06
IUPAC NameO-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCCCc1c[nH]c2ccccc12
InChIInChI=1S/C13H15NOS2/c1-17-13(16)15-8-4-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,4-5,8H2,1H3
InChIKeyNUZDWEJOUAPHSP-UHFFFAOYSA-N
XLogP3.77
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate
CID 15174890
3-(1H-indol-3-yl)propyl dihydrogen phosphate
CID 3713
3-(1H-indol-3-yl)propanethioamide
CID 3979253
8-(1H-indol-3-yl)octan-1-amine
CID 57188115
3-heptyl-1H-indole
CID 15360907
4-(1H-indol-3-yl)butanamide
CID 588715
S-amino 4-(1H-indol-3-yl)butanethioate
CID 87254354
5-(1H-indol-3-yl)-1-phenylpentane-2-thione
CID 58171080
4-(1H-indol-3-yl)butan-1-amine;hydrochloride
CID 53439494
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075

Frequently Asked Questions

What is the IUPAC name of O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate?
The IUPAC name of O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate (CID 66552374) is O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate is CSC(=S)OCCCc1c[nH]c2ccccc12.
What is the InChIKey of O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate?
The InChIKey is NUZDWEJOUAPHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS2/c1-17-13(16)15-8-4-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,4-5,8H2,1H3.
What are the key properties of O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate?
O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate has a molecular weight of 265.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate is sourced from PubChem (CID 66552374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).