[5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol

C6H9NS3 — CID 87637215

IUPAC[5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol
SMILESSCC1=CSC(CS)=CN1
InChIInChI=1S/C6H9NS3/c8-2-5-4-10-6(3-9)1-7-5/h1,4,7-9H,2-3H2
InChIKeyRXOGVXGVGVHRTL-UHFFFAOYSA-N
MW191.35 g/mol
LogP1.87
Rot. Bonds2

About [5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol

[5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol (PubChem CID 87637215) has the molecular formula C6H9NS3 and a molecular weight of 191.35 g/mol. Its IUPAC name is [5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol.

Molecular Properties

Compound Name[5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol
PubChem CID87637215
Molecular FormulaC6H9NS3
Molecular Weight191.35 g/mol
Exact Mass190.99
IUPAC Name[5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol
SMILESSCC1=CSC(CS)=CN1
InChIInChI=1S/C6H9NS3/c8-2-5-4-10-6(3-9)1-7-5/h1,4,7-9H,2-3H2
InChIKeyRXOGVXGVGVHRTL-UHFFFAOYSA-N
XLogP1.87
TPSA12.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.35
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol?
The IUPAC name of [5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol (CID 87637215) is [5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol.
What is the SMILES notation for [5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol?
The canonical SMILES for [5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol is SCC1=CSC(CS)=CN1.
What is the InChIKey of [5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol?
The InChIKey is RXOGVXGVGVHRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS3/c8-2-5-4-10-6(3-9)1-7-5/h1,4,7-9H,2-3H2.
What are the key properties of [5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol?
[5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol has a molecular weight of 191.35 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(sulfanylmethyl)-4H-1,4-thiazin-2-yl]methanethiol is sourced from PubChem (CID 87637215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).