(3S)-3-isocyanato-3-methylthiolane 1,1-dioxide

C6H9NO3S — CID 7059090

IUPAC(3S)-3-isocyanato-3-methylthiolane 1,1-dioxide
SMILESC[C@]1(N=C=O)CCS(=O)(=O)C1
InChIInChI=1S/C6H9NO3S/c1-6(7-5-8)2-3-11(9,10)4-6/h2-4H2,1H3/t6-/m0/s1
InChIKeyDIVFCGOVYXWJEF-LURJTMIESA-N
MW175.21 g/mol
LogP-0.10
Rot. Bonds1

About (3S)-3-isocyanato-3-methylthiolane 1,1-dioxide

(3S)-3-isocyanato-3-methylthiolane 1,1-dioxide (PubChem CID 7059090) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is (3S)-3-isocyanato-3-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-isocyanato-3-methylthiolane 1,1-dioxide
PubChem CID7059090
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name(3S)-3-isocyanato-3-methylthiolane 1,1-dioxide
SMILESC[C@]1(N=C=O)CCS(=O)(=O)C1
InChIInChI=1S/C6H9NO3S/c1-6(7-5-8)2-3-11(9,10)4-6/h2-4H2,1H3/t6-/m0/s1
InChIKeyDIVFCGOVYXWJEF-LURJTMIESA-N
XLogP-0.10
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]azanium
CID 7059068
3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide
CID 105464722
N,3-dimethyl-1,1-dioxothiolan-3-amine;hydrochloride
CID 18559021
3-ethenyl-3-methylthiolane 1,1-dioxide
CID 162359414
ethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane)
CID 91086955
4-methyl-1,1-dioxothian-4-ol
CID 58387715
4-methyl-1,1-dioxothian-4-amine
CID 58641892
3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide
CID 115048075
1,1-diisocyanato-2,2,4-trimethylcyclohexane
CID 87494925
3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile
CID 63166171
3-ethyl-1,1-dioxothiolan-3-ol
CID 63162812

Frequently Asked Questions

What is the IUPAC name of (3S)-3-isocyanato-3-methylthiolane 1,1-dioxide?
The IUPAC name of (3S)-3-isocyanato-3-methylthiolane 1,1-dioxide (CID 7059090) is (3S)-3-isocyanato-3-methylthiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-isocyanato-3-methylthiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-isocyanato-3-methylthiolane 1,1-dioxide is C[C@]1(N=C=O)CCS(=O)(=O)C1.
What is the InChIKey of (3S)-3-isocyanato-3-methylthiolane 1,1-dioxide?
The InChIKey is DIVFCGOVYXWJEF-LURJTMIESA-N. The full InChI is InChI=1S/C6H9NO3S/c1-6(7-5-8)2-3-11(9,10)4-6/h2-4H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-3-isocyanato-3-methylthiolane 1,1-dioxide?
(3S)-3-isocyanato-3-methylthiolane 1,1-dioxide has a molecular weight of 175.21 g/mol, XLogP of -0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-isocyanato-3-methylthiolane 1,1-dioxide is sourced from PubChem (CID 7059090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).