1-isothiocyanato-8-sulfinylnonane

C10H17NOS2 — CID 174462436

IUPAC1-isothiocyanato-8-sulfinylnonane
SMILESCC(CCCCCCCN=C=S)=S=O
InChIInChI=1S/C10H17NOS2/c1-10(14-12)7-5-3-2-4-6-8-11-9-13/h2-8H2,1H3
InChIKeyNNVJARCBXVHHLY-UHFFFAOYSA-N
MW231.39 g/mol
LogP2.84
Rot. Bonds8

About 1-isothiocyanato-8-sulfinylnonane

1-isothiocyanato-8-sulfinylnonane (PubChem CID 174462436) has the molecular formula C10H17NOS2 and a molecular weight of 231.39 g/mol. Its IUPAC name is 1-isothiocyanato-8-sulfinylnonane.

Molecular Properties

Compound Name1-isothiocyanato-8-sulfinylnonane
PubChem CID174462436
Molecular FormulaC10H17NOS2
Molecular Weight231.39 g/mol
Exact Mass231.08
IUPAC Name1-isothiocyanato-8-sulfinylnonane
SMILESCC(CCCCCCCN=C=S)=S=O
InChIInChI=1S/C10H17NOS2/c1-10(14-12)7-5-3-2-4-6-8-11-9-13/h2-8H2,1H3
InChIKeyNNVJARCBXVHHLY-UHFFFAOYSA-N
XLogP2.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-isothiocyanatohexane-2-thione
CID 118473814
1-isothiocyanatotetracosane
CID 175827875
4-isothiocyanatobutan-1-ol
CID 11018901
sodium;hydride;1-isothiocyanatododecane
CID 173360383
1-isothiocyanato-9-methylsulfonylnonane
CID 24989685
(5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid
CID 174579863
1-isothiocyanatopentane;λ2-stannane
CID 173286662
6-isothiocyanatohexyl(oxo)sulfanium
CID 175238869
6-isothiocyanatohexyl propanoate
CID 144983698
1-ethylsulfinyl-8-isothiocyanatooctane
CID 12003870
6-isothiocyanatohexan-2-ol
CID 15291783
6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid
CID 169290786

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-8-sulfinylnonane?
The IUPAC name of 1-isothiocyanato-8-sulfinylnonane (CID 174462436) is 1-isothiocyanato-8-sulfinylnonane.
What is the SMILES notation for 1-isothiocyanato-8-sulfinylnonane?
The canonical SMILES for 1-isothiocyanato-8-sulfinylnonane is CC(CCCCCCCN=C=S)=S=O.
What is the InChIKey of 1-isothiocyanato-8-sulfinylnonane?
The InChIKey is NNVJARCBXVHHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS2/c1-10(14-12)7-5-3-2-4-6-8-11-9-13/h2-8H2,1H3.
What are the key properties of 1-isothiocyanato-8-sulfinylnonane?
1-isothiocyanato-8-sulfinylnonane has a molecular weight of 231.39 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-8-sulfinylnonane is sourced from PubChem (CID 174462436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).