2-amino-2-(1,1-dioxothian-4-yl)ethanethiol

C7H15NO2S2 — CID 117238984

IUPAC2-amino-2-(1,1-dioxothian-4-yl)ethanethiol
SMILESNC(CS)C1CCS(=O)(=O)CC1
InChIInChI=1S/C7H15NO2S2/c8-7(5-11)6-1-3-12(9,10)4-2-6/h6-7,11H,1-5,8H2
InChIKeyVUOZXSHNSBTDTQ-UHFFFAOYSA-N
MW209.34 g/mol
LogP0.07
Rot. Bonds2

About 2-amino-2-(1,1-dioxothian-4-yl)ethanethiol

2-amino-2-(1,1-dioxothian-4-yl)ethanethiol (PubChem CID 117238984) has the molecular formula C7H15NO2S2 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2-amino-2-(1,1-dioxothian-4-yl)ethanethiol.

Molecular Properties

Compound Name2-amino-2-(1,1-dioxothian-4-yl)ethanethiol
PubChem CID117238984
Molecular FormulaC7H15NO2S2
Molecular Weight209.34 g/mol
Exact Mass209.05
IUPAC Name2-amino-2-(1,1-dioxothian-4-yl)ethanethiol
SMILESNC(CS)C1CCS(=O)(=O)CC1
InChIInChI=1S/C7H15NO2S2/c8-7(5-11)6-1-3-12(9,10)4-2-6/h6-7,11H,1-5,8H2
InChIKeyVUOZXSHNSBTDTQ-UHFFFAOYSA-N
XLogP0.07
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothian-4-yl)butan-1-amine
CID 83048118
(1,1-dioxothian-4-yl)-fluoromethanamine
CID 105439422
2-cyclobutyl-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 115336614
4-butan-2-ylthiane 1,1-dioxide
CID 123360092
1-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)ethanamine
CID 65019905
4-(1-nitroethyl)thiane 1,1-dioxide
CID 105460330
1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine
CID 131521427
(5-bromothiophen-2-yl)-(1,1-dioxothian-4-yl)methanamine
CID 116821436
1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-1-amine
CID 115517578
1-(1,1-dioxothiolan-3-yl)-3-methylidenepentan-1-amine
CID 115336537
1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine
CID 115336612
2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 64906416

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1,1-dioxothian-4-yl)ethanethiol?
The IUPAC name of 2-amino-2-(1,1-dioxothian-4-yl)ethanethiol (CID 117238984) is 2-amino-2-(1,1-dioxothian-4-yl)ethanethiol.
What is the SMILES notation for 2-amino-2-(1,1-dioxothian-4-yl)ethanethiol?
The canonical SMILES for 2-amino-2-(1,1-dioxothian-4-yl)ethanethiol is NC(CS)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-amino-2-(1,1-dioxothian-4-yl)ethanethiol?
The InChIKey is VUOZXSHNSBTDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S2/c8-7(5-11)6-1-3-12(9,10)4-2-6/h6-7,11H,1-5,8H2.
What are the key properties of 2-amino-2-(1,1-dioxothian-4-yl)ethanethiol?
2-amino-2-(1,1-dioxothian-4-yl)ethanethiol has a molecular weight of 209.34 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1,1-dioxothian-4-yl)ethanethiol is sourced from PubChem (CID 117238984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).