1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol

C12H15NO2S — CID 171874263

IUPAC1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1cccc2cc[nH]c12
InChIInChI=1S/C12H15NO2S/c14-10(5-7-16)12(15)9-3-1-2-8-4-6-13-11(8)9/h1-4,6,10,12-16H,5,7H2
InChIKeyKZJBIHFRJZCPSU-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.88
Rot. Bonds4

About 1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol

1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874263) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol
PubChem CID171874263
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1cccc2cc[nH]c12
InChIInChI=1S/C12H15NO2S/c14-10(5-7-16)12(15)9-3-1-2-8-4-6-13-11(8)9/h1-4,6,10,12-16H,5,7H2
InChIKeyKZJBIHFRJZCPSU-UHFFFAOYSA-N
XLogP1.88
TPSA56.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.88
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

4-bromo-1-(1H-indol-7-yl)butane-1,2-diol
CID 171892180
2,3-dihydroxy-3-(1H-indol-7-yl)propanenitrile
CID 171870401
1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873724
2-hydroxy-2-(1H-indol-7-yl)acetic acid
CID 82403712
1-(1H-indol-7-yl)ethanamine
CID 68767780
4-amino-4-(1H-indol-7-yl)butanoic acid
CID 82614845
(1S)-1-(1H-indol-7-yl)propan-1-amine
CID 55254624
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874618
(3S)-3-(1H-indol-7-yl)butanoic acid
CID 96762196
2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
CID 171874401
1-(2-amino-1,3-benzothiazol-4-yl)-4-sulfanylbutane-1,2-diol
CID 171874290
4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol
CID 171892168

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol (CID 171874263) is 1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol is OC(CCS)C(O)c1cccc2cc[nH]c12.
What is the InChIKey of 1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol?
The InChIKey is KZJBIHFRJZCPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c14-10(5-7-16)12(15)9-3-1-2-8-4-6-13-11(8)9/h1-4,6,10,12-16H,5,7H2.
What are the key properties of 1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol?
1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol has a molecular weight of 237.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).