5-ethynyl-3-methyl-1,3-thiazinane-2-thione

C7H9NS2 — CID 88889698

IUPAC5-ethynyl-3-methyl-1,3-thiazinane-2-thione
SMILESC#CC1CSC(=S)N(C)C1
InChIInChI=1S/C7H9NS2/c1-3-6-4-8(2)7(9)10-5-6/h1,6H,4-5H2,2H3
InChIKeyQIEXYPLUTJTTII-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.20
Rot. Bonds

About 5-ethynyl-3-methyl-1,3-thiazinane-2-thione

5-ethynyl-3-methyl-1,3-thiazinane-2-thione (PubChem CID 88889698) has the molecular formula C7H9NS2 and a molecular weight of 171.29 g/mol. Its IUPAC name is 5-ethynyl-3-methyl-1,3-thiazinane-2-thione.

Molecular Properties

Compound Name5-ethynyl-3-methyl-1,3-thiazinane-2-thione
PubChem CID88889698
Molecular FormulaC7H9NS2
Molecular Weight171.29 g/mol
Exact Mass171.02
IUPAC Name5-ethynyl-3-methyl-1,3-thiazinane-2-thione
SMILESC#CC1CSC(=S)N(C)C1
InChIInChI=1S/C7H9NS2/c1-3-6-4-8(2)7(9)10-5-6/h1,6H,4-5H2,2H3
InChIKeyQIEXYPLUTJTTII-UHFFFAOYSA-N
XLogP1.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-methylpyrrolidine-2-thione
CID 89442149
5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide
CID 89446062
4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane
CID 89446157
3-ethynyl-1-methylpyrrolidine
CID 89319838
3-methyl-5-(trifluoromethyl)-1,3-thiazolidine-2-thione
CID 608403
4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one
CID 87485233
4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide
CID 89442160
3-ethynyl-1-methylpiperidine
CID 13266410
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-ethynylpyrrolidin-2-one
CID 168500542
(3R)-3-ethynyl-1-propan-2-ylpyrrolidine
CID 58029510
4-ethynyl-1,3-dimethylimidazolidin-2-one
CID 88889577
(4R)-3,4-di(propan-2-yl)-1,3-thiazolidine-2-thione
CID 129105778

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-3-methyl-1,3-thiazinane-2-thione?
The IUPAC name of 5-ethynyl-3-methyl-1,3-thiazinane-2-thione (CID 88889698) is 5-ethynyl-3-methyl-1,3-thiazinane-2-thione.
What is the SMILES notation for 5-ethynyl-3-methyl-1,3-thiazinane-2-thione?
The canonical SMILES for 5-ethynyl-3-methyl-1,3-thiazinane-2-thione is C#CC1CSC(=S)N(C)C1.
What is the InChIKey of 5-ethynyl-3-methyl-1,3-thiazinane-2-thione?
The InChIKey is QIEXYPLUTJTTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS2/c1-3-6-4-8(2)7(9)10-5-6/h1,6H,4-5H2,2H3.
What are the key properties of 5-ethynyl-3-methyl-1,3-thiazinane-2-thione?
5-ethynyl-3-methyl-1,3-thiazinane-2-thione has a molecular weight of 171.29 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-methyl-1,3-thiazinane-2-thione is sourced from PubChem (CID 88889698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).