N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide

C10H21NO5S3 — CID 103834756

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCCSCCCO)CC1
InChIInChI=1S/C10H21NO5S3/c12-5-1-6-17-7-4-11-19(15,16)10-2-8-18(13,14)9-3-10/h10-12H,1-9H2
InChIKeyBNNQTSPIQGOUDS-UHFFFAOYSA-N
MW331.48 g/mol
LogP-0.40
Rot. Bonds8

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide (PubChem CID 103834756) has the molecular formula C10H21NO5S3 and a molecular weight of 331.48 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide
PubChem CID103834756
Molecular FormulaC10H21NO5S3
Molecular Weight331.48 g/mol
Exact Mass331.06
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCCSCCCO)CC1
InChIInChI=1S/C10H21NO5S3/c12-5-1-6-17-7-4-11-19(15,16)10-2-8-18(13,14)9-3-10/h10-12H,1-9H2
InChIKeyBNNQTSPIQGOUDS-UHFFFAOYSA-N
XLogP-0.40
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-sulfonamide
CID 113317319
3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol
CID 104868554
N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084947
N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide
CID 107849074
N-ethyl-1,1-dioxothiane-4-sulfonamide
CID 62086014
N-(4-hydroxybutyl)cyclohexanesulfonamide
CID 106843941
N-[(2R)-2-hydroxypropyl]-1,1-dioxothiane-4-sulfonamide
CID 83030738
N-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide
CID 106158568
N-(5-amino-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide
CID 106154133
N-[(3-hydroxycyclopentyl)methyl]-1,1-dioxothiane-4-sulfonamide
CID 103270277
N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084754
1,1-dioxo-N-prop-2-enylthiane-4-sulfonamide
CID 62734059

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide (CID 103834756) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide is O=S1(=O)CCC(S(=O)(=O)NCCSCCCO)CC1.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide?
The InChIKey is BNNQTSPIQGOUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO5S3/c12-5-1-6-17-7-4-11-19(15,16)10-2-8-18(13,14)9-3-10/h10-12H,1-9H2.
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide has a molecular weight of 331.48 g/mol, XLogP of -0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 103834756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).