3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol

C9H19NO3S2 — CID 104868554

IUPAC3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol
SMILESO=S1(=O)CCC(NCCSCCCO)C1
InChIInChI=1S/C9H19NO3S2/c11-4-1-5-14-6-3-10-9-2-7-15(12,13)8-9/h9-11H,1-8H2
InChIKeyYINHJRCBPAHVLK-UHFFFAOYSA-N
MW253.39 g/mol
LogP-0.12
Rot. Bonds7

About 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 104868554) has the molecular formula C9H19NO3S2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID104868554
Molecular FormulaC9H19NO3S2
Molecular Weight253.39 g/mol
Exact Mass253.08
IUPAC Name3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol
SMILESO=S1(=O)CCC(NCCSCCCO)C1
InChIInChI=1S/C9H19NO3S2/c11-4-1-5-14-6-3-10-9-2-7-15(12,13)8-9/h9-11H,1-8H2
InChIKeyYINHJRCBPAHVLK-UHFFFAOYSA-N
XLogP-0.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 5-0.12
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

2-[[(3S)-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7058904
N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide
CID 103834756
N-(3-fluoropropyl)-1,1-dioxothiolan-3-amine
CID 81105550
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine;hydrochloride
CID 146012772
N-(3,3-dimethylbutyl)-1,1-dioxothiolan-3-amine
CID 60683378
N-(5-methylhexyl)-1,1-dioxothiolan-3-amine
CID 115325005
magnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)
CID 24940438
3-[2-(piperidin-3-ylamino)ethylsulfanyl]propan-1-ol
CID 106309561
N-(2-methylsulfanylethyl)-1,1-dioxothian-4-amine
CID 63982238
3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol
CID 106309417
3-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide
CID 106059860

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol (CID 104868554) is 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol is O=S1(=O)CCC(NCCSCCCO)C1.
What is the InChIKey of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is YINHJRCBPAHVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S2/c11-4-1-5-14-6-3-10-9-2-7-15(12,13)8-9/h9-11H,1-8H2.
What are the key properties of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 253.39 g/mol, XLogP of -0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 104868554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).