(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol

C9H18OS — CID 158512202

IUPAC(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol
SMILES[3H][C@@H]1C[C@H](C)[C@@H]([C@H](S)CCC)O1
InChIInChI=1S/C9H18OS/c1-3-4-8(11)9-7(2)5-6-10-9/h7-9,11H,3-6H2,1-2H3/t7-,8+,9-/m0/s1/i6T/t6-,7+,8-,9+/m1
InChIKeyLPBRLKCDEOXYLQ-GVOSPTDPSA-N
MW176.32 g/mol
LogP2.51
Rot. Bonds3

About (1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol

(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol (PubChem CID 158512202) has the molecular formula C9H18OS and a molecular weight of 176.32 g/mol. Its IUPAC name is (1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol.

Molecular Properties

Compound Name(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol
PubChem CID158512202
Molecular FormulaC9H18OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol
SMILES[3H][C@@H]1C[C@H](C)[C@@H]([C@H](S)CCC)O1
InChIInChI=1S/C9H18OS/c1-3-4-8(11)9-7(2)5-6-10-9/h7-9,11H,3-6H2,1-2H3/t7-,8+,9-/m0/s1/i6T/t6-,7+,8-,9+/m1
InChIKeyLPBRLKCDEOXYLQ-GVOSPTDPSA-N
XLogP2.51
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol?
The IUPAC name of (1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol (CID 158512202) is (1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol.
What is the SMILES notation for (1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol?
The canonical SMILES for (1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol is [3H][C@@H]1C[C@H](C)[C@@H]([C@H](S)CCC)O1.
What is the InChIKey of (1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol?
The InChIKey is LPBRLKCDEOXYLQ-GVOSPTDPSA-N. The full InChI is InChI=1S/C9H18OS/c1-3-4-8(11)9-7(2)5-6-10-9/h7-9,11H,3-6H2,1-2H3/t7-,8+,9-/m0/s1/i6T/t6-,7+,8-,9+/m1.
What are the key properties of (1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol?
(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol has a molecular weight of 176.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol is sourced from PubChem (CID 158512202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).