(2-methyloxiran-2-yl)methanethiol

C4H8OS — CID 141439358

IUPAC(2-methyloxiran-2-yl)methanethiol
SMILESCC1(CS)CO1
InChIInChI=1S/C4H8OS/c1-4(3-6)2-5-4/h6H,2-3H2,1H3
InChIKeyDSPNMIHAVPBIAF-UHFFFAOYSA-N
MW104.17 g/mol
LogP0.71
Rot. Bonds1

About (2-methyloxiran-2-yl)methanethiol

(2-methyloxiran-2-yl)methanethiol (PubChem CID 141439358) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is (2-methyloxiran-2-yl)methanethiol.

Molecular Properties

Compound Name(2-methyloxiran-2-yl)methanethiol
PubChem CID141439358
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name(2-methyloxiran-2-yl)methanethiol
SMILESCC1(CS)CO1
InChIInChI=1S/C4H8OS/c1-4(3-6)2-5-4/h6H,2-3H2,1H3
InChIKeyDSPNMIHAVPBIAF-UHFFFAOYSA-N
XLogP0.71
TPSA12.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(sulfanyloxymethyl)oxirane
CID 141439359
(2S)-2-(chloromethyl)-2-methyloxirane
CID 7164677
2-methyl-2-[10-(2-methyloxiran-2-yl)decyl]oxirane
CID 59339950
1,3-bis(2-methyloxiran-2-yl)propan-2-ol
CID 88762756
2-(2-methyloxiran-2-yl)acetaldehyde
CID 14691612
2-methyl-2-pentyloxirane
CID 559073
2-(2-methyloxiran-2-yl)acetic acid
CID 87261352
(2S)-2-(3-bromopropyl)-2-methyloxirane
CID 102064585
1-(2-methyloxiran-2-yl)propan-2-ol
CID 12835187
2-methyl-2-[(2-methyloxiran-2-yl)oxymethoxy]oxirane
CID 141395062
2-methyl-2-(phenylselanylmethyl)oxirane
CID 12911171
2-icosyl-2-methyloxirane
CID 87753382

Frequently Asked Questions

What is the IUPAC name of (2-methyloxiran-2-yl)methanethiol?
The IUPAC name of (2-methyloxiran-2-yl)methanethiol (CID 141439358) is (2-methyloxiran-2-yl)methanethiol.
What is the SMILES notation for (2-methyloxiran-2-yl)methanethiol?
The canonical SMILES for (2-methyloxiran-2-yl)methanethiol is CC1(CS)CO1.
What is the InChIKey of (2-methyloxiran-2-yl)methanethiol?
The InChIKey is DSPNMIHAVPBIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-4(3-6)2-5-4/h6H,2-3H2,1H3.
What are the key properties of (2-methyloxiran-2-yl)methanethiol?
(2-methyloxiran-2-yl)methanethiol has a molecular weight of 104.17 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyloxiran-2-yl)methanethiol is sourced from PubChem (CID 141439358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).