6-isothiocyanatohexan-2-ol

C7H13NOS — CID 15291783

IUPAC6-isothiocyanatohexan-2-ol
SMILESCC(O)CCCCN=C=S
InChIInChI=1S/C7H13NOS/c1-7(9)4-2-3-5-8-6-10/h7,9H,2-5H2,1H3
InChIKeyBQYLCVLIDSFGNX-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.64
Rot. Bonds5

About 6-isothiocyanatohexan-2-ol

6-isothiocyanatohexan-2-ol (PubChem CID 15291783) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 6-isothiocyanatohexan-2-ol.

Molecular Properties

Compound Name6-isothiocyanatohexan-2-ol
PubChem CID15291783
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name6-isothiocyanatohexan-2-ol
SMILESCC(O)CCCCN=C=S
InChIInChI=1S/C7H13NOS/c1-7(9)4-2-3-5-8-6-10/h7,9H,2-5H2,1H3
InChIKeyBQYLCVLIDSFGNX-UHFFFAOYSA-N
XLogP1.64
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

4-isothiocyanatobutan-2-ol
CID 130124679
4-isothiocyanatobutan-1-ol
CID 11018901
1-isothiocyanato-4-propan-2-yloxybutane
CID 106003844
(5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid
CID 174579863
1-isothiocyanatotetracosane
CID 175827875
6-isothiocyanatohexane-2-thione
CID 118473814
CID 86038274
CID 86038274
(2R)-heptan-2-ol
CID 6992611
6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid
CID 169308291
1-isothiocyanato-9-methylsulfonylnonane
CID 24989685
docosan-2-ol
CID 14151025
octan-2-ol
CID 20083

Frequently Asked Questions

What is the IUPAC name of 6-isothiocyanatohexan-2-ol?
The IUPAC name of 6-isothiocyanatohexan-2-ol (CID 15291783) is 6-isothiocyanatohexan-2-ol.
What is the SMILES notation for 6-isothiocyanatohexan-2-ol?
The canonical SMILES for 6-isothiocyanatohexan-2-ol is CC(O)CCCCN=C=S.
What is the InChIKey of 6-isothiocyanatohexan-2-ol?
The InChIKey is BQYLCVLIDSFGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-7(9)4-2-3-5-8-6-10/h7,9H,2-5H2,1H3.
What are the key properties of 6-isothiocyanatohexan-2-ol?
6-isothiocyanatohexan-2-ol has a molecular weight of 159.25 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isothiocyanatohexan-2-ol is sourced from PubChem (CID 15291783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).