1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol

C11H12ClNO2S — CID 170821278

IUPAC1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C11H12ClNO2S/c12-6-1-2-7-8(4-13-9(7)3-6)11(15)10(14)5-16/h1-4,10-11,13-16H,5H2
InChIKeyDLPAKSVPSXPMAN-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.15
Rot. Bonds3

About 1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol

1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170821278) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170821278
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C11H12ClNO2S/c12-6-1-2-7-8(4-13-9(7)3-6)11(15)10(14)5-16/h1-4,10-11,13-16H,5H2
InChIKeyDLPAKSVPSXPMAN-UHFFFAOYSA-N
XLogP2.15
TPSA56.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(6-chloro-1H-indol-3-yl)ethanamine
CID 82759126
1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820394
3-amino-1-(6-bromo-1H-indol-3-yl)propane-1,2-diol
CID 170829404
5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820156
2-amino-2-(6-chloro-1H-indol-3-yl)acetaldehyde
CID 88561394
2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]phenol
CID 172685191
3-[(2-bromophenyl)-(6-chloro-1H-indol-3-yl)methyl]-6-chloro-1H-indole
CID 171608072
(6-chloro-1H-indol-3-yl)-cyclobutylmethanamine
CID 82277722
1-(5-chloro-1H-indol-3-yl)ethanol
CID 117195568
(1S)-1-(5-chloro-1H-indol-3-yl)propan-1-ol
CID 82758549
6-chloro-3-[furan-2-yl(piperidin-1-yl)methyl]-1H-indole
CID 110453427
3-(bromomethyl)-6-chloro-1H-indole
CID 131288743

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol (CID 170821278) is 1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol is OC(CS)C(O)c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is DLPAKSVPSXPMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c12-6-1-2-7-8(4-13-9(7)3-6)11(15)10(14)5-16/h1-4,10-11,13-16H,5H2.
What are the key properties of 1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol?
1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 257.74 g/mol, XLogP of 2.15, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170821278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).