6-isothiocyanatohexane-2-thione

C7H11NS2 — CID 118473814

IUPAC6-isothiocyanatohexane-2-thione
SMILESCC(=S)CCCCN=C=S
InChIInChI=1S/C7H11NS2/c1-7(10)4-2-3-5-8-6-9/h2-5H2,1H3
InChIKeyVYHKKSBSVYQIDA-UHFFFAOYSA-N
MW173.31 g/mol
LogP2.65
Rot. Bonds5

About 6-isothiocyanatohexane-2-thione

6-isothiocyanatohexane-2-thione (PubChem CID 118473814) has the molecular formula C7H11NS2 and a molecular weight of 173.31 g/mol. Its IUPAC name is 6-isothiocyanatohexane-2-thione.

Molecular Properties

Compound Name6-isothiocyanatohexane-2-thione
PubChem CID118473814
Molecular FormulaC7H11NS2
Molecular Weight173.31 g/mol
Exact Mass173.03
IUPAC Name6-isothiocyanatohexane-2-thione
SMILESCC(=S)CCCCN=C=S
InChIInChI=1S/C7H11NS2/c1-7(10)4-2-3-5-8-6-9/h2-5H2,1H3
InChIKeyVYHKKSBSVYQIDA-UHFFFAOYSA-N
XLogP2.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.31
LogP ≤ 52.65
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

1-isothiocyanato-8-sulfinylnonane
CID 174462436
4-isothiocyanatobutan-1-ol
CID 11018901
1-isothiocyanatopentane;λ2-stannane
CID 173286662
1-isothiocyanatotetracosane
CID 175827875
6-isothiocyanatohexan-2-ol
CID 15291783
1-isothiocyanato-9-methylsulfonylnonane
CID 24989685
sodium;hydride;1-isothiocyanatododecane
CID 173360383
3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride
CID 17365655
1-ethylsulfinyl-8-isothiocyanatooctane
CID 12003870
3-isothiocyanato-N,N-dipropylpropan-1-amine
CID 154188985
1-isothiocyanato-4-propan-2-yloxybutane
CID 106003844
(5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid
CID 174579863

Frequently Asked Questions

What is the IUPAC name of 6-isothiocyanatohexane-2-thione?
The IUPAC name of 6-isothiocyanatohexane-2-thione (CID 118473814) is 6-isothiocyanatohexane-2-thione.
What is the SMILES notation for 6-isothiocyanatohexane-2-thione?
The canonical SMILES for 6-isothiocyanatohexane-2-thione is CC(=S)CCCCN=C=S.
What is the InChIKey of 6-isothiocyanatohexane-2-thione?
The InChIKey is VYHKKSBSVYQIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS2/c1-7(10)4-2-3-5-8-6-9/h2-5H2,1H3.
What are the key properties of 6-isothiocyanatohexane-2-thione?
6-isothiocyanatohexane-2-thione has a molecular weight of 173.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isothiocyanatohexane-2-thione is sourced from PubChem (CID 118473814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).