4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol

C8H17NO3S2 — CID 63966904

IUPAC4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol
SMILESCSCCCNC1CS(=O)(=O)CC1O
InChIInChI=1S/C8H17NO3S2/c1-13-4-2-3-9-7-5-14(11,12)6-8(7)10/h7-10H,2-6H2,1H3
InChIKeyNWFVELGWELLZMI-UHFFFAOYSA-N
MW239.36 g/mol
LogP-0.51
Rot. Bonds5

About 4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol

4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol (PubChem CID 63966904) has the molecular formula C8H17NO3S2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol
PubChem CID63966904
Molecular FormulaC8H17NO3S2
Molecular Weight239.36 g/mol
Exact Mass239.06
IUPAC Name4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol
SMILESCSCCCNC1CS(=O)(=O)CC1O
InChIInChI=1S/C8H17NO3S2/c1-13-4-2-3-9-7-5-14(11,12)6-8(7)10/h7-10H,2-6H2,1H3
InChIKeyNWFVELGWELLZMI-UHFFFAOYSA-N
XLogP-0.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-Hydroxyethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide
CID 3093516
3-((2-Hydroxyethyl)amino)tetrahydrothiophene 1,1-dioxide
CID 422971
4-(3-Dimethylamino-propylamino)-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ol hydrochloride
CID 9549543
4-Isobutylamino-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ol hydrochloride
CID 16187036
4-(3-Methoxy-propylamino)-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ol
CID 16187055
4-(3-Hydroxy-propylamino)-1,1-dioxo-tetrahydro-thiophen-3-ol
CID 653668
3-Hydroxy-4-[(methylethyl)amino]thiolane-1,1-dione
CID 2829778
2-[(1,1-Dioxidotetrahydro-3-thienyl)amino]ethanol hydrochloride
CID 16896370
4-[3-(Dimethylamino)propylamino]-1,1-dioxothiolan-3-ol
CID 3131601
3-[(1-Hydroxy-2-methylpropan-2-yl)amino]-1lambda6-thiolane-1,1-dione
CID 20312622
4-((2-Hydroxypropyl)amino)-1lambda6-thiane-1,1-dione hydrochloride
CID 75511749
4-Isobutylamino-1,1-dioxo-tetrahydrothiophen-3-ol
CID 3131600

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol (CID 63966904) is 4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol is CSCCCNC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol?
The InChIKey is NWFVELGWELLZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S2/c1-13-4-2-3-9-7-5-14(11,12)6-8(7)10/h7-10H,2-6H2,1H3.
What are the key properties of 4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol?
4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol has a molecular weight of 239.36 g/mol, XLogP of -0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 63966904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).