3-(4-isocyanatobutyl)dithiolane

C8H13NOS2 — CID 20525121

IUPAC3-(4-isocyanatobutyl)dithiolane
SMILESO=C=NCCCCC1CCSS1
InChIInChI=1S/C8H13NOS2/c10-7-9-5-2-1-3-8-4-6-11-12-8/h8H,1-6H2
InChIKeyNBOGCHOBVCYGHR-UHFFFAOYSA-N
MW203.33 g/mol
LogP2.65
Rot. Bonds5

About 3-(4-isocyanatobutyl)dithiolane

3-(4-isocyanatobutyl)dithiolane (PubChem CID 20525121) has the molecular formula C8H13NOS2 and a molecular weight of 203.33 g/mol. Its IUPAC name is 3-(4-isocyanatobutyl)dithiolane.

Molecular Properties

Compound Name3-(4-isocyanatobutyl)dithiolane
PubChem CID20525121
Molecular FormulaC8H13NOS2
Molecular Weight203.33 g/mol
Exact Mass203.04
IUPAC Name3-(4-isocyanatobutyl)dithiolane
SMILESO=C=NCCCCC1CCSS1
InChIInChI=1S/C8H13NOS2/c10-7-9-5-2-1-3-8-4-6-11-12-8/h8H,1-6H2
InChIKeyNBOGCHOBVCYGHR-UHFFFAOYSA-N
XLogP2.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(dithiolan-3-yl)pentanal
CID 23587421
6-(dithiolan-3-yl)hexan-1-amine
CID 142820519
3-dodecyldithiolane
CID 89268246
6-[(3S)-dithiolan-3-yl]hexan-1-ol
CID 170367733
5-(dithiolan-3-yl)pentanal;oxophosphane
CID 90421880
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
(3R)-3-(5-methylhexyl)dithiolane
CID 134168405
4-(dithiolan-3-yl)butanoic acid
CID 20608098
sodium 5-[(3S)-dithiolan-3-yl]pentanoate
CID 23693625
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384

Frequently Asked Questions

What is the IUPAC name of 3-(4-isocyanatobutyl)dithiolane?
The IUPAC name of 3-(4-isocyanatobutyl)dithiolane (CID 20525121) is 3-(4-isocyanatobutyl)dithiolane.
What is the SMILES notation for 3-(4-isocyanatobutyl)dithiolane?
The canonical SMILES for 3-(4-isocyanatobutyl)dithiolane is O=C=NCCCCC1CCSS1.
What is the InChIKey of 3-(4-isocyanatobutyl)dithiolane?
The InChIKey is NBOGCHOBVCYGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS2/c10-7-9-5-2-1-3-8-4-6-11-12-8/h8H,1-6H2.
What are the key properties of 3-(4-isocyanatobutyl)dithiolane?
3-(4-isocyanatobutyl)dithiolane has a molecular weight of 203.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isocyanatobutyl)dithiolane is sourced from PubChem (CID 20525121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).